REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kol_1_A DATA FIRST_RESID 2 DATA SEQUENCE GNRGVVYLGS GKVEVQKIDY PKMQDPRGKK IEHGVILKVV STNICGSDQH DATA SEQUENCE MVRGRTTAQV GLVLGHEITG EVIEKGRDVE NLQIGDLVSV PFNVACGRCR DATA SEQUENCE SCKEMHTGVC LTVNPARAGG AYGYVDMGDW TGGQAEYVLV PYADFNLLKL DATA SEQUENCE PDRDKAMEKI RDLTCLSDIL PTGYHGAVTA GVGPGSTVYV AGAGPVGLAA DATA SEQUENCE AASARLLGAA VVIVGDLNPA RLAHAKAQGF EIADLSLDTP LHEQIAALLG DATA SEQUENCE EPEVDCAVDA VGFEARGHGH EGAKHEAPAT VLNSLMQVTR VAGKIGIPGL DATA SEQUENCE YVTEDPGAVD AAAKIGSLSI RFGLGWAKSH SFHTGQTPVM KYNRALMQAI DATA SEQUENCE MWDRINIAEV VGVQVISLDD APRGYGEFDA GVPKKFVIDP HKTFSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 175.109 174.900 0.349 0.000 0.946 2 G CA 0.000 45.185 45.100 0.142 0.000 0.502 3 N N -0.800 118.083 118.700 0.305 0.000 2.710 3 N HA 0.689 5.429 4.740 -0.000 0.000 0.257 3 N C -0.972 174.649 175.510 0.185 0.000 1.327 3 N CA -0.663 52.592 53.050 0.342 0.000 0.861 3 N CB 2.211 40.887 38.487 0.316 0.000 1.532 3 N HN 0.970 nan 8.380 nan 0.000 0.499 4 R N 0.146 120.725 120.500 0.132 0.000 2.710 4 R HA 0.847 5.187 4.340 -0.000 0.000 0.270 4 R C -0.899 175.424 176.300 0.037 0.000 1.021 4 R CA -1.030 55.111 56.100 0.068 0.000 0.889 4 R CB 1.160 31.485 30.300 0.043 0.000 1.243 4 R HN 0.559 nan 8.270 nan 0.000 0.464 5 G N 0.377 109.197 108.800 0.032 0.000 2.645 5 G HA2 0.441 4.400 3.960 -0.000 0.000 0.292 5 G HA3 0.441 4.400 3.960 -0.000 0.000 0.292 5 G C -1.563 173.352 174.900 0.025 0.000 1.415 5 G CA -0.767 44.350 45.100 0.027 0.000 0.785 5 G HN 0.322 nan 8.290 nan 0.000 0.483 6 V N 0.628 120.563 119.914 0.034 0.000 2.408 6 V HA 0.413 4.533 4.120 -0.000 0.000 0.267 6 V C 0.053 176.163 176.094 0.027 0.000 1.047 6 V CA -0.363 61.952 62.300 0.025 0.000 0.937 6 V CB 0.851 32.709 31.823 0.058 0.000 0.999 6 V HN 0.485 nan 8.190 nan 0.000 0.472 7 V N 5.688 125.606 119.914 0.008 0.000 2.459 7 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 7 V C -0.449 175.666 176.094 0.035 0.000 1.029 7 V CA -0.919 61.401 62.300 0.033 0.000 0.874 7 V CB 1.597 33.432 31.823 0.020 0.000 0.985 7 V HN 0.741 nan 8.190 nan 0.000 0.438 8 Y N 4.939 125.199 120.300 -0.067 0.000 2.465 8 Y HA 0.303 4.853 4.550 -0.000 0.000 0.331 8 Y C 0.664 176.531 175.900 -0.054 0.000 1.102 8 Y CA -0.443 57.608 58.100 -0.082 0.000 1.358 8 Y CB 0.685 39.115 38.460 -0.050 0.000 1.213 8 Y HN 0.580 nan 8.280 nan 0.000 0.525 9 L N 5.583 126.542 121.223 -0.440 0.000 2.693 9 L HA 0.370 4.710 4.340 -0.000 0.000 0.235 9 L C 0.974 177.485 176.870 -0.599 0.000 1.127 9 L CA 0.307 54.894 54.840 -0.422 0.000 0.914 9 L CB -0.429 41.502 42.059 -0.214 0.000 1.193 9 L HN 1.013 nan 8.230 nan 0.000 0.502 10 G N -0.530 107.608 108.800 -1.103 0.000 2.730 10 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 10 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 10 G C 0.221 174.984 174.900 -0.228 0.000 1.343 10 G CA -0.515 44.186 45.100 -0.665 0.000 0.826 10 G HN 0.061 nan 8.290 nan 0.000 0.582 11 S N -1.133 114.532 115.700 -0.058 0.000 3.682 11 S HA 0.128 4.597 4.470 -0.000 0.000 0.354 11 S C 2.691 177.305 174.600 0.023 0.000 1.034 11 S CA 2.170 60.367 58.200 -0.004 0.000 1.084 11 S CB -1.360 61.820 63.200 -0.032 0.000 0.903 11 S HN 2.933 nan 8.310 nan 0.000 0.470 12 G N -0.190 108.666 108.800 0.093 0.000 2.155 12 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 12 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 12 G C -0.176 174.755 174.900 0.051 0.000 0.983 12 G CA 0.927 46.084 45.100 0.096 0.000 0.676 12 G HN 0.682 nan 8.290 nan 0.000 0.528 13 K N -0.252 120.155 120.400 0.011 0.000 2.203 13 K HA 0.720 5.040 4.320 -0.000 0.000 0.251 13 K C 0.239 176.799 176.600 -0.065 0.000 0.944 13 K CA -0.454 55.808 56.287 -0.042 0.000 0.829 13 K CB 2.820 35.279 32.500 -0.067 0.000 1.125 13 K HN 0.564 nan 8.250 nan 0.000 0.430 14 V N -1.560 118.283 119.914 -0.118 0.000 3.074 14 V HA 0.683 4.803 4.120 -0.000 0.000 0.314 14 V C -0.948 175.078 176.094 -0.113 0.000 1.117 14 V CA -0.766 61.439 62.300 -0.157 0.000 1.014 14 V CB 1.896 33.494 31.823 -0.376 0.000 1.057 14 V HN 0.988 nan 8.190 nan 0.000 0.438 15 E N 1.147 121.295 120.200 -0.086 0.000 2.375 15 E HA 0.554 4.904 4.350 -0.000 0.000 0.280 15 E C -1.962 174.617 176.600 -0.035 0.000 0.972 15 E CA -0.810 55.557 56.400 -0.055 0.000 0.782 15 E CB 2.662 32.333 29.700 -0.048 0.000 1.229 15 E HN 0.664 nan 8.360 nan 0.000 0.439 16 V N 3.299 123.199 119.914 -0.024 0.000 2.555 16 V HA 0.207 4.327 4.120 -0.000 0.000 0.286 16 V C -0.017 176.073 176.094 -0.006 0.000 1.044 16 V CA 0.252 62.544 62.300 -0.012 0.000 1.026 16 V CB 0.854 32.668 31.823 -0.015 0.000 0.981 16 V HN 0.635 nan 8.190 nan 0.000 0.480 17 Q N 2.700 122.503 119.800 0.005 0.000 2.456 17 Q HA 0.453 4.793 4.340 -0.000 0.000 0.283 17 Q C -0.882 175.133 176.000 0.026 0.000 1.084 17 Q CA -1.098 54.711 55.803 0.011 0.000 0.801 17 Q CB 2.740 31.484 28.738 0.010 0.000 1.434 17 Q HN 0.656 nan 8.270 nan 0.000 0.419 18 K N 2.138 122.557 120.400 0.031 0.000 2.412 18 K HA 0.340 4.660 4.320 -0.000 0.000 0.281 18 K C -0.590 176.042 176.600 0.055 0.000 1.027 18 K CA 0.043 56.359 56.287 0.049 0.000 0.989 18 K CB 0.291 32.818 32.500 0.046 0.000 0.935 18 K HN 0.562 nan 8.250 nan 0.000 0.475 19 I N -0.781 119.834 120.570 0.075 0.000 3.145 19 I HA 0.441 4.611 4.170 -0.000 0.000 0.313 19 I C -0.893 175.283 176.117 0.098 0.000 1.122 19 I CA -1.360 59.986 61.300 0.076 0.000 0.987 19 I CB 1.692 39.737 38.000 0.075 0.000 1.236 19 I HN 0.391 nan 8.210 nan 0.000 0.453 20 D N 1.853 122.307 120.400 0.089 0.000 2.423 20 D HA 0.076 4.716 4.640 -0.000 0.000 0.238 20 D C -0.779 175.606 176.300 0.142 0.000 1.142 20 D CA 0.480 54.545 54.000 0.108 0.000 0.884 20 D CB 0.478 41.328 40.800 0.083 0.000 1.199 20 D HN 0.488 nan 8.370 nan 0.000 0.438 21 Y N 2.196 122.522 120.300 0.045 0.000 2.497 21 Y HA 0.174 4.724 4.550 -0.000 0.000 0.334 21 Y C -1.923 174.004 175.900 0.045 0.000 1.199 21 Y CA -1.551 56.570 58.100 0.035 0.000 1.425 21 Y CB 0.280 38.719 38.460 -0.035 0.000 1.291 21 Y HN 0.249 nan 8.280 nan 0.000 0.562 22 P HA 0.134 nan 4.420 nan 0.000 0.269 22 P C -1.390 175.888 177.300 -0.036 0.000 1.209 22 P CA 0.053 63.047 63.100 -0.177 0.000 0.776 22 P CB 0.586 32.149 31.700 -0.227 0.000 0.876 23 K N 1.353 121.770 120.400 0.028 0.000 2.340 23 K HA 0.485 4.805 4.320 -0.000 0.000 0.244 23 K C -0.047 176.578 176.600 0.040 0.000 0.973 23 K CA -0.868 55.452 56.287 0.054 0.000 0.828 23 K CB 1.226 33.754 32.500 0.047 0.000 1.226 23 K HN 0.315 nan 8.250 nan 0.000 0.437 24 M N 3.966 123.584 119.600 0.029 0.000 3.436 24 M HA 0.052 4.532 4.480 -0.000 0.000 0.240 24 M C -0.412 175.878 176.300 -0.018 0.000 1.469 24 M CA 0.619 55.920 55.300 0.002 0.000 1.622 24 M CB -1.443 31.146 32.600 -0.018 0.000 1.098 24 M HN 0.568 nan 8.290 nan 0.000 0.568 25 Q N 0.180 119.984 119.800 0.006 0.000 2.534 25 Q HA 0.523 4.863 4.340 -0.000 0.000 0.290 25 Q C -1.422 174.578 176.000 -0.001 0.000 0.991 25 Q CA -1.083 54.713 55.803 -0.012 0.000 0.783 25 Q CB 1.644 30.369 28.738 -0.021 0.000 1.470 25 Q HN 0.330 nan 8.270 nan 0.000 0.406 26 D N 0.058 120.428 120.400 -0.048 0.000 2.433 26 D HA 0.277 4.917 4.640 -0.000 0.000 0.255 26 D C -1.860 174.218 176.300 -0.370 0.000 1.226 26 D CA -1.873 51.979 54.000 -0.246 0.000 1.015 26 D CB 0.027 40.748 40.800 -0.131 0.000 1.091 26 D HN 0.317 nan 8.370 nan 0.000 0.527 27 P HA 0.055 nan 4.420 nan 0.000 0.226 27 P C 0.750 177.897 177.300 -0.254 0.000 1.153 27 P CA 0.770 63.594 63.100 -0.460 0.000 0.777 27 P CB 0.228 31.540 31.700 -0.647 0.000 0.794 28 R N -1.219 119.155 120.500 -0.211 0.000 2.317 28 R HA 0.337 4.677 4.340 -0.000 0.000 0.208 28 R C 1.441 177.695 176.300 -0.077 0.000 0.914 28 R CA 0.661 56.694 56.100 -0.113 0.000 1.060 28 R CB -0.957 29.295 30.300 -0.079 0.000 1.015 28 R HN 0.162 nan 8.270 nan 0.000 0.498 29 G N 0.118 108.868 108.800 -0.085 0.000 2.175 29 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 29 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 29 G C -0.338 174.541 174.900 -0.035 0.000 0.982 29 G CA -0.094 44.975 45.100 -0.052 0.000 0.641 29 G HN 0.203 nan 8.290 nan 0.000 0.527 30 K N 1.903 122.283 120.400 -0.033 0.000 2.349 30 K HA 0.451 4.771 4.320 -0.000 0.000 0.288 30 K C 0.805 177.395 176.600 -0.017 0.000 1.058 30 K CA -0.040 56.240 56.287 -0.013 0.000 0.953 30 K CB 0.650 33.154 32.500 0.007 0.000 0.997 30 K HN 0.396 nan 8.250 nan 0.000 0.477 31 K N 3.386 123.773 120.400 -0.021 0.000 2.485 31 K HA 0.112 4.432 4.320 -0.000 0.000 0.277 31 K C 0.448 177.004 176.600 -0.073 0.000 0.990 31 K CA 0.173 56.437 56.287 -0.038 0.000 0.994 31 K CB 0.089 32.571 32.500 -0.030 0.000 0.906 31 K HN 0.607 nan 8.250 nan 0.000 0.488 32 I N -1.639 118.845 120.570 -0.144 0.000 2.785 32 I HA 0.301 4.471 4.170 -0.000 0.000 0.302 32 I C 0.154 176.074 176.117 -0.329 0.000 1.069 32 I CA -0.777 60.322 61.300 -0.335 0.000 1.045 32 I CB 2.141 39.741 38.000 -0.667 0.000 1.236 32 I HN 0.420 nan 8.210 nan 0.000 0.429 33 E N 2.244 122.241 120.200 -0.338 0.000 2.498 33 E HA 0.029 4.379 4.350 -0.000 0.000 0.203 33 E C 0.822 177.334 176.600 -0.146 0.000 1.013 33 E CA 0.261 56.557 56.400 -0.174 0.000 0.927 33 E CB 0.132 29.797 29.700 -0.058 0.000 1.012 33 E HN 0.807 nan 8.360 nan 0.000 0.482 34 H N -1.357 117.666 119.070 -0.078 0.000 2.517 34 H HA 0.417 4.973 4.556 -0.000 0.000 0.282 34 H C 0.595 175.875 175.328 -0.080 0.000 1.023 34 H CA 0.023 56.022 56.048 -0.081 0.000 1.169 34 H CB 0.523 30.197 29.762 -0.146 0.000 1.454 34 H HN -0.101 nan 8.280 nan 0.000 0.556 35 G N 1.225 109.979 108.800 -0.076 0.000 2.509 35 G HA2 0.487 4.447 3.960 -0.000 0.000 0.328 35 G HA3 0.487 4.447 3.960 -0.000 0.000 0.328 35 G C -0.432 174.488 174.900 0.033 0.000 1.194 35 G CA -0.234 44.882 45.100 0.027 0.000 0.967 35 G HN 0.266 nan 8.290 nan 0.000 0.488 36 V N -2.004 117.945 119.914 0.059 0.000 3.001 36 V HA 0.765 4.884 4.120 -0.000 0.000 0.314 36 V C -0.472 175.655 176.094 0.055 0.000 1.099 36 V CA -1.241 61.090 62.300 0.052 0.000 0.989 36 V CB 1.838 33.693 31.823 0.053 0.000 1.040 36 V HN 0.624 nan 8.190 nan 0.000 0.434 37 I N 2.885 123.487 120.570 0.053 0.000 2.378 37 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 37 I C -0.549 175.614 176.117 0.076 0.000 0.992 37 I CA -0.471 60.857 61.300 0.047 0.000 1.154 37 I CB 1.686 39.701 38.000 0.024 0.000 1.315 37 I HN 0.472 nan 8.210 nan 0.000 0.448 38 L N 5.945 127.215 121.223 0.078 0.000 2.334 38 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 38 L C 0.049 177.024 176.870 0.174 0.000 1.036 38 L CA -0.862 54.033 54.840 0.092 0.000 0.807 38 L CB 1.502 43.582 42.059 0.036 0.000 1.231 38 L HN 0.502 nan 8.230 nan 0.000 0.438 39 K N 1.866 122.361 120.400 0.158 0.000 2.285 39 K HA 0.318 4.638 4.320 -0.000 0.000 0.286 39 K C -0.862 175.739 176.600 0.002 0.000 1.072 39 K CA -0.539 55.783 56.287 0.058 0.000 0.913 39 K CB 1.054 33.564 32.500 0.018 0.000 1.067 39 K HN 0.348 nan 8.250 nan 0.000 0.479 40 V N 5.908 125.812 119.914 -0.017 0.000 2.479 40 V HA -0.041 4.079 4.120 -0.000 0.000 0.281 40 V C 1.191 177.343 176.094 0.098 0.000 1.031 40 V CA -0.120 62.192 62.300 0.020 0.000 1.038 40 V CB 1.141 32.944 31.823 -0.033 0.000 0.981 40 V HN 0.748 nan 8.190 nan 0.000 0.478 41 V N 3.769 123.737 119.914 0.091 0.000 2.436 41 V HA 0.071 4.191 4.120 -0.000 0.000 0.240 41 V C 0.878 177.115 176.094 0.237 0.000 1.040 41 V CA 1.457 63.855 62.300 0.163 0.000 1.052 41 V CB 0.615 32.511 31.823 0.121 0.000 0.707 41 V HN 0.951 nan 8.190 nan 0.000 0.469 42 S N -1.284 114.505 115.700 0.149 0.000 2.540 42 S HA 0.640 5.110 4.470 -0.000 0.000 0.275 42 S C -0.696 173.934 174.600 0.051 0.000 1.123 42 S CA -0.422 57.876 58.200 0.164 0.000 0.907 42 S CB 2.284 65.587 63.200 0.170 0.000 1.081 42 S HN 0.188 nan 8.310 nan 0.000 0.476 43 T N 2.250 116.820 114.554 0.027 0.000 3.109 43 T HA 0.502 4.852 4.350 -0.000 0.000 0.311 43 T C -1.521 173.150 174.700 -0.049 0.000 1.011 43 T CA -0.635 61.451 62.100 -0.023 0.000 1.026 43 T CB 0.407 69.256 68.868 -0.033 0.000 1.047 43 T HN 0.705 nan 8.240 nan 0.000 0.448 44 N N 3.590 122.237 118.700 -0.088 0.000 2.476 44 N HA 0.584 5.324 4.740 -0.000 0.000 0.276 44 N C -0.451 174.929 175.510 -0.218 0.000 1.204 44 N CA -0.724 52.245 53.050 -0.134 0.000 0.974 44 N CB 0.964 39.370 38.487 -0.135 0.000 1.204 44 N HN 0.586 nan 8.380 nan 0.000 0.543 45 I N 0.296 120.684 120.570 -0.303 0.000 2.336 45 I HA 0.252 4.421 4.170 -0.000 0.000 0.292 45 I C 0.099 175.927 176.117 -0.482 0.000 0.991 45 I CA -0.681 60.344 61.300 -0.458 0.000 1.227 45 I CB 1.307 38.874 38.000 -0.720 0.000 1.366 45 I HN 0.324 nan 8.210 nan 0.000 0.466 46 C N 4.124 123.239 119.300 -0.308 0.000 2.399 46 C HA 0.589 5.049 4.460 -0.000 0.000 0.348 46 C C 1.867 176.922 174.990 0.107 0.000 1.183 46 C CA -0.177 58.773 59.018 -0.113 0.000 2.023 46 C CB 1.060 28.792 27.740 -0.013 0.000 2.361 46 C HN 1.018 nan 8.230 nan 0.000 0.521 47 G N 1.923 110.863 108.800 0.232 0.000 2.450 47 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 47 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 47 G C 1.566 176.419 174.900 -0.079 0.000 1.130 47 G CA 1.337 46.511 45.100 0.124 0.000 0.760 47 G HN 0.771 nan 8.290 nan 0.000 0.557 48 S N 0.878 116.621 115.700 0.071 0.000 2.382 48 S HA -0.094 4.375 4.470 -0.000 0.000 0.228 48 S C 1.974 176.588 174.600 0.023 0.000 1.027 48 S CA 1.304 59.574 58.200 0.117 0.000 0.991 48 S CB -0.212 63.042 63.200 0.090 0.000 0.823 48 S HN 0.407 nan 8.310 nan 0.000 0.469 49 D N 1.184 121.631 120.400 0.078 0.000 2.117 49 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 49 D C 2.025 178.406 176.300 0.136 0.000 0.987 49 D CA 0.883 54.947 54.000 0.106 0.000 0.829 49 D CB -0.422 40.506 40.800 0.213 0.000 0.961 49 D HN 0.485 nan 8.370 nan 0.000 0.460 50 Q N -0.057 119.821 119.800 0.130 0.000 2.135 50 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 50 Q C 2.006 178.001 176.000 -0.008 0.000 0.981 50 Q CA 1.203 57.057 55.803 0.085 0.000 0.856 50 Q CB 0.065 28.804 28.738 0.001 0.000 0.902 50 Q HN 0.389 nan 8.270 nan 0.000 0.425 51 H N -0.063 119.006 119.070 -0.002 0.000 2.319 51 H HA -0.148 4.407 4.556 -0.000 0.000 0.299 51 H C 2.094 177.414 175.328 -0.014 0.000 1.092 51 H CA 1.816 57.855 56.048 -0.016 0.000 1.302 51 H CB -0.290 29.522 29.762 0.083 0.000 1.373 51 H HN 0.396 nan 8.280 nan 0.000 0.497 52 M N -0.190 119.432 119.600 0.036 0.000 2.099 52 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 52 M C 2.550 178.655 176.300 -0.325 0.000 1.067 52 M CA 1.072 56.267 55.300 -0.175 0.000 1.124 52 M CB -0.154 32.269 32.600 -0.295 0.000 1.353 52 M HN -0.011 nan 8.290 nan 0.000 0.410 53 V N 0.252 120.042 119.914 -0.207 0.000 2.594 53 V HA -0.224 3.896 4.120 -0.000 0.000 0.253 53 V C 2.060 178.197 176.094 0.073 0.000 1.069 53 V CA 1.623 63.873 62.300 -0.083 0.000 1.082 53 V CB -0.826 31.000 31.823 0.005 0.000 0.680 53 V HN 0.431 nan 8.190 nan 0.000 0.469 54 R N 0.145 120.677 120.500 0.053 0.000 2.307 54 R HA 0.146 4.486 4.340 -0.000 0.000 0.199 54 R C 1.607 177.963 176.300 0.094 0.000 1.000 54 R CA 0.660 56.802 56.100 0.070 0.000 1.023 54 R CB -0.138 30.186 30.300 0.040 0.000 0.908 54 R HN 0.590 nan 8.270 nan 0.000 0.473 55 G N 1.441 110.303 108.800 0.103 0.000 2.160 55 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 55 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 55 G C 0.484 175.456 174.900 0.119 0.000 1.022 55 G CA -0.157 45.021 45.100 0.131 0.000 0.741 55 G HN 0.179 nan 8.290 nan 0.000 0.508 56 R N 0.193 120.777 120.500 0.140 0.000 2.388 56 R HA 0.227 4.567 4.340 -0.000 0.000 0.247 56 R C 1.292 177.727 176.300 0.224 0.000 0.931 56 R CA 1.045 57.280 56.100 0.225 0.000 1.082 56 R CB -0.259 30.208 30.300 0.278 0.000 1.135 56 R HN 0.836 nan 8.270 nan 0.000 0.525 57 T N -5.140 109.483 114.554 0.115 0.000 2.716 57 T HA 0.230 4.580 4.350 -0.000 0.000 0.286 57 T C 0.769 175.494 174.700 0.042 0.000 1.052 57 T CA -0.489 61.639 62.100 0.046 0.000 1.024 57 T CB 1.820 70.698 68.868 0.018 0.000 1.349 57 T HN -0.209 nan 8.240 nan 0.000 0.525 58 T N 0.986 115.558 114.554 0.030 0.000 3.169 58 T HA 0.495 4.845 4.350 -0.000 0.000 0.250 58 T C 0.907 175.645 174.700 0.065 0.000 1.111 58 T CA 0.217 62.345 62.100 0.046 0.000 1.010 58 T CB -1.072 67.816 68.868 0.033 0.000 0.984 58 T HN 0.937 nan 8.240 nan 0.000 0.537 59 A N 1.296 124.143 122.820 0.046 0.000 2.565 59 A HA 0.246 4.565 4.320 -0.000 0.000 0.237 59 A C 0.370 178.072 177.584 0.196 0.000 1.053 59 A CA 0.147 52.218 52.037 0.056 0.000 0.755 59 A CB 0.088 19.012 19.000 -0.125 0.000 0.980 59 A HN 0.429 nan 8.150 nan 0.000 0.506 60 Q N 1.382 121.302 119.800 0.199 0.000 2.222 60 Q HA 0.508 4.848 4.340 -0.000 0.000 0.252 60 Q C -0.403 175.747 176.000 0.250 0.000 0.926 60 Q CA -0.447 55.474 55.803 0.197 0.000 0.899 60 Q CB 1.501 30.305 28.738 0.110 0.000 1.250 60 Q HN 0.615 nan 8.270 nan 0.000 0.441 61 V N 3.051 123.019 119.914 0.090 0.000 2.694 61 V HA 0.230 4.350 4.120 -0.000 0.000 0.306 61 V C 1.367 177.469 176.094 0.015 0.000 1.054 61 V CA 1.887 64.142 62.300 -0.075 0.000 1.161 61 V CB 0.313 32.051 31.823 -0.142 0.000 0.916 61 V HN 1.068 nan 8.190 nan 0.000 0.490 62 G N 3.542 112.351 108.800 0.015 0.000 2.213 62 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 62 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 62 G C -0.116 174.839 174.900 0.092 0.000 0.992 62 G CA 0.001 45.125 45.100 0.041 0.000 0.632 62 G HN 0.848 nan 8.290 nan 0.000 0.511 63 L N 2.572 123.891 121.223 0.160 0.000 2.534 63 L HA 0.534 4.874 4.340 -0.000 0.000 0.271 63 L C 0.711 177.666 176.870 0.142 0.000 1.178 63 L CA -0.102 54.834 54.840 0.160 0.000 0.907 63 L CB 0.982 43.154 42.059 0.188 0.000 1.164 63 L HN 0.140 nan 8.230 nan 0.000 0.482 64 V N 7.372 127.362 119.914 0.125 0.000 2.455 64 V HA 0.184 4.304 4.120 -0.000 0.000 0.273 64 V C 0.658 176.837 176.094 0.143 0.000 1.045 64 V CA -0.336 62.035 62.300 0.119 0.000 0.976 64 V CB 0.735 32.627 31.823 0.115 0.000 0.993 64 V HN 0.641 nan 8.190 nan 0.000 0.475 65 L N 3.930 125.230 121.223 0.127 0.000 2.416 65 L HA 0.899 5.239 4.340 -0.000 0.000 0.262 65 L C 0.667 177.634 176.870 0.161 0.000 1.093 65 L CA -0.063 54.869 54.840 0.152 0.000 0.801 65 L CB 1.344 43.486 42.059 0.137 0.000 1.191 65 L HN 0.878 nan 8.230 nan 0.000 0.459 66 G N 0.581 109.490 108.800 0.182 0.000 3.313 66 G HA2 0.005 3.965 3.960 -0.000 0.000 0.659 66 G HA3 0.005 3.965 3.960 -0.000 0.000 0.659 66 G C -0.624 174.393 174.900 0.195 0.000 1.286 66 G CA -0.390 44.766 45.100 0.092 0.000 1.077 66 G HN 1.003 nan 8.290 nan 0.000 0.551 67 H N 0.293 119.485 119.070 0.204 0.000 2.865 67 H HA 0.375 4.931 4.556 -0.000 0.000 0.247 67 H C -0.267 175.202 175.328 0.236 0.000 1.181 67 H CA -0.049 56.195 56.048 0.325 0.000 0.975 67 H CB 0.862 30.909 29.762 0.475 0.000 1.899 67 H HN 0.498 nan 8.280 nan 0.000 0.651 68 E N 2.148 122.312 120.200 -0.060 0.000 3.037 68 E HA 0.361 4.711 4.350 -0.000 0.000 0.220 68 E C -0.790 175.796 176.600 -0.023 0.000 1.142 68 E CA -0.221 56.170 56.400 -0.015 0.000 0.888 68 E CB 1.363 30.992 29.700 -0.118 0.000 1.329 68 E HN 0.342 nan 8.360 nan 0.000 0.409 69 I N 0.907 121.466 120.570 -0.017 0.000 2.460 69 I HA 0.357 4.527 4.170 -0.000 0.000 0.298 69 I C 0.053 176.152 176.117 -0.030 0.000 0.989 69 I CA -0.477 60.793 61.300 -0.051 0.000 1.173 69 I CB 2.034 39.953 38.000 -0.134 0.000 1.338 69 I HN 0.066 nan 8.210 nan 0.000 0.456 70 T N 3.621 118.163 114.554 -0.020 0.000 2.881 70 T HA 0.754 5.104 4.350 -0.000 0.000 0.290 70 T C -0.130 174.568 174.700 -0.002 0.000 1.000 70 T CA -0.757 61.334 62.100 -0.015 0.000 0.978 70 T CB 1.869 70.724 68.868 -0.022 0.000 0.997 70 T HN 0.926 nan 8.240 nan 0.000 0.443 71 G N 1.103 109.902 108.800 -0.002 0.000 2.645 71 G HA2 0.628 4.588 3.960 -0.000 0.000 0.292 71 G HA3 0.628 4.588 3.960 -0.000 0.000 0.292 71 G C -1.941 172.969 174.900 0.016 0.000 1.415 71 G CA -0.682 44.426 45.100 0.013 0.000 0.785 71 G HN 0.676 nan 8.290 nan 0.000 0.483 72 E N -0.166 120.051 120.200 0.028 0.000 2.171 72 E HA 0.510 4.860 4.350 -0.000 0.000 0.271 72 E C -0.545 176.081 176.600 0.043 0.000 0.916 72 E CA -0.633 55.785 56.400 0.030 0.000 0.774 72 E CB 1.966 31.684 29.700 0.029 0.000 1.128 72 E HN 0.220 nan 8.360 nan 0.000 0.403 73 V N 7.062 126.998 119.914 0.037 0.000 2.479 73 V HA 0.006 4.126 4.120 -0.000 0.000 0.281 73 V C 1.107 177.234 176.094 0.054 0.000 1.031 73 V CA 0.575 62.903 62.300 0.046 0.000 1.038 73 V CB 0.212 32.057 31.823 0.036 0.000 0.981 73 V HN 0.682 nan 8.190 nan 0.000 0.478 74 I N 1.199 121.813 120.570 0.074 0.000 4.181 74 I HA 0.547 4.717 4.170 -0.000 0.000 0.331 74 I C 0.586 176.743 176.117 0.067 0.000 1.312 74 I CA 0.215 61.561 61.300 0.077 0.000 1.146 74 I CB 0.552 38.622 38.000 0.116 0.000 1.074 74 I HN 0.594 nan 8.210 nan 0.000 0.402 75 E N 2.428 122.668 120.200 0.066 0.000 2.372 75 E HA 0.494 4.843 4.350 -0.000 0.000 0.279 75 E C -1.515 175.112 176.600 0.045 0.000 0.946 75 E CA -0.858 55.575 56.400 0.055 0.000 0.769 75 E CB 2.105 31.846 29.700 0.069 0.000 1.230 75 E HN 0.318 nan 8.360 nan 0.000 0.442 76 K N 1.299 121.720 120.400 0.034 0.000 2.502 76 K HA 0.676 4.996 4.320 -0.000 0.000 0.257 76 K C -0.059 176.552 176.600 0.018 0.000 0.938 76 K CA -1.045 55.259 56.287 0.030 0.000 0.819 76 K CB 1.953 34.472 32.500 0.032 0.000 1.333 76 K HN 0.454 nan 8.250 nan 0.000 0.434 77 G N 1.054 109.859 108.800 0.008 0.000 2.611 77 G HA2 0.126 4.085 3.960 -0.000 0.000 0.273 77 G HA3 0.126 4.085 3.960 -0.000 0.000 0.273 77 G C 0.008 174.912 174.900 0.007 0.000 1.305 77 G CA -0.824 44.270 45.100 -0.010 0.000 1.010 77 G HN 0.685 nan 8.290 nan 0.000 0.509 78 R N -1.137 119.365 120.500 0.003 0.000 2.297 78 R HA 0.080 4.420 4.340 -0.000 0.000 0.197 78 R C 0.250 176.568 176.300 0.029 0.000 0.943 78 R CA 0.344 56.453 56.100 0.015 0.000 1.038 78 R CB 0.360 30.666 30.300 0.010 0.000 0.957 78 R HN 0.396 nan 8.270 nan 0.000 0.484 79 D N 0.501 120.924 120.400 0.038 0.000 2.895 79 D HA 0.085 4.725 4.640 -0.000 0.000 0.258 79 D C -1.125 175.228 176.300 0.088 0.000 1.311 79 D CA -0.056 53.985 54.000 0.070 0.000 0.843 79 D CB 0.505 41.365 40.800 0.099 0.000 1.055 79 D HN -0.198 nan 8.370 nan 0.000 0.486 80 V N 1.645 121.599 119.914 0.066 0.000 2.357 80 V HA 0.237 4.357 4.120 -0.000 0.000 0.281 80 V C 0.842 176.969 176.094 0.054 0.000 1.015 80 V CA -0.477 61.864 62.300 0.069 0.000 0.827 80 V CB 1.600 33.459 31.823 0.059 0.000 1.018 80 V HN 0.099 nan 8.190 nan 0.000 0.432 81 E N 2.142 122.375 120.200 0.056 0.000 2.340 81 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 81 E C 0.750 177.373 176.600 0.038 0.000 0.996 81 E CA 0.295 56.721 56.400 0.044 0.000 0.869 81 E CB 0.355 30.081 29.700 0.044 0.000 0.835 81 E HN 0.595 nan 8.360 nan 0.000 0.493 82 N N -0.099 118.626 118.700 0.041 0.000 2.184 82 N HA 0.093 4.833 4.740 -0.000 0.000 0.206 82 N C -0.455 175.071 175.510 0.027 0.000 1.151 82 N CA 0.263 53.332 53.050 0.032 0.000 0.878 82 N CB 1.083 39.590 38.487 0.033 0.000 1.014 82 N HN -0.004 nan 8.380 nan 0.000 0.512 83 L N 1.075 122.317 121.223 0.031 0.000 2.346 83 L HA 0.487 4.827 4.340 -0.000 0.000 0.274 83 L C 0.069 176.955 176.870 0.026 0.000 1.007 83 L CA -0.425 54.431 54.840 0.027 0.000 0.818 83 L CB 1.786 43.864 42.059 0.032 0.000 1.284 83 L HN -0.112 nan 8.230 nan 0.000 0.424 84 Q N 1.507 121.320 119.800 0.021 0.000 2.348 84 Q HA 0.500 4.840 4.340 -0.000 0.000 0.271 84 Q C -0.349 175.664 176.000 0.021 0.000 1.067 84 Q CA -1.030 54.785 55.803 0.020 0.000 0.839 84 Q CB 2.946 31.694 28.738 0.016 0.000 1.354 84 Q HN 0.323 nan 8.270 nan 0.000 0.447 85 I N 1.133 121.716 120.570 0.022 0.000 2.752 85 I HA 0.019 4.189 4.170 -0.000 0.000 0.289 85 I C 1.466 177.595 176.117 0.021 0.000 1.197 85 I CA 1.602 62.916 61.300 0.024 0.000 1.432 85 I CB -0.548 37.465 38.000 0.023 0.000 1.359 85 I HN 0.984 nan 8.210 nan 0.000 0.571 86 G N 5.130 113.944 108.800 0.023 0.000 2.254 86 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.225 86 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.225 86 G C 0.129 175.038 174.900 0.015 0.000 1.003 86 G CA -0.319 44.792 45.100 0.018 0.000 0.622 86 G HN 0.533 nan 8.290 nan 0.000 0.507 87 D N 0.591 121.000 120.400 0.015 0.000 2.443 87 D HA 0.419 5.059 4.640 -0.000 0.000 0.239 87 D C 0.430 176.735 176.300 0.009 0.000 1.136 87 D CA -0.017 53.989 54.000 0.010 0.000 0.879 87 D CB 1.493 42.300 40.800 0.011 0.000 1.195 87 D HN 0.358 nan 8.370 nan 0.000 0.443 88 L N 3.387 124.611 121.223 0.001 0.000 2.275 88 L HA 0.422 4.762 4.340 -0.000 0.000 0.288 88 L C -0.709 176.157 176.870 -0.008 0.000 1.046 88 L CA -0.511 54.327 54.840 -0.004 0.000 0.805 88 L CB 1.238 43.289 42.059 -0.013 0.000 1.193 88 L HN 0.217 nan 8.230 nan 0.000 0.426 89 V N 1.570 121.479 119.914 -0.007 0.000 2.876 89 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 89 V C -0.372 175.713 176.094 -0.014 0.000 1.085 89 V CA -0.621 61.673 62.300 -0.010 0.000 0.945 89 V CB 1.513 33.335 31.823 -0.002 0.000 1.017 89 V HN 0.828 nan 8.190 nan 0.000 0.428 90 S N 2.270 117.960 115.700 -0.016 0.000 2.480 90 S HA 0.692 5.162 4.470 -0.000 0.000 0.286 90 S C -0.489 174.108 174.600 -0.006 0.000 1.180 90 S CA -0.432 57.761 58.200 -0.012 0.000 1.075 90 S CB 1.074 64.267 63.200 -0.012 0.000 0.996 90 S HN 0.984 nan 8.310 nan 0.000 0.487 91 V N 8.003 127.918 119.914 0.001 0.000 2.350 91 V HA 0.399 4.519 4.120 -0.000 0.000 0.276 91 V C -2.199 173.939 176.094 0.074 0.000 1.028 91 V CA -2.050 60.259 62.300 0.016 0.000 0.860 91 V CB 0.997 32.791 31.823 -0.049 0.000 0.990 91 V HN 0.748 nan 8.190 nan 0.000 0.453 92 P HA 0.044 nan 4.420 nan 0.000 0.266 92 P C 0.689 178.104 177.300 0.192 0.000 1.195 92 P CA -0.150 62.988 63.100 0.064 0.000 0.768 92 P CB 0.322 31.982 31.700 -0.065 0.000 0.838 93 F N 1.687 121.756 119.950 0.198 0.000 2.293 93 F HA -0.071 4.456 4.527 -0.000 0.000 0.300 93 F C 0.118 176.016 175.800 0.163 0.000 1.086 93 F CA 0.035 58.222 58.000 0.312 0.000 1.375 93 F CB -1.497 37.712 39.000 0.349 0.000 1.045 93 F HN 0.108 nan 8.300 nan 0.000 0.516 94 N N 1.011 119.367 118.700 -0.573 0.000 2.497 94 N HA 0.309 5.049 4.740 -0.000 0.000 0.268 94 N C -1.099 174.226 175.510 -0.308 0.000 1.171 94 N CA -0.360 52.384 53.050 -0.509 0.000 0.948 94 N CB 1.532 39.682 38.487 -0.560 0.000 1.069 94 N HN 0.012 nan 8.380 nan 0.000 0.460 95 V N 1.392 121.049 119.914 -0.428 0.000 2.408 95 V HA 0.593 4.713 4.120 -0.000 0.000 0.267 95 V C 0.230 176.123 176.094 -0.336 0.000 1.047 95 V CA -0.345 61.632 62.300 -0.539 0.000 0.937 95 V CB 0.048 31.259 31.823 -1.020 0.000 0.999 95 V HN 0.848 nan 8.190 nan 0.000 0.472 96 A N 3.680 126.382 122.820 -0.197 0.000 2.454 96 A HA 0.592 4.912 4.320 -0.000 0.000 0.302 96 A C 0.668 178.091 177.584 -0.268 0.000 1.079 96 A CA -0.027 51.926 52.037 -0.139 0.000 0.731 96 A CB 1.573 20.611 19.000 0.064 0.000 1.299 96 A HN 1.074 nan 8.150 nan 0.000 0.413 97 C N -0.721 118.217 119.300 -0.604 0.000 2.518 97 C HA 0.535 4.995 4.460 -0.000 0.000 0.283 97 C C 1.815 176.048 174.990 -1.261 0.000 1.351 97 C CA 0.780 59.000 59.018 -1.330 0.000 1.745 97 C CB -0.501 26.537 27.740 -1.171 0.000 2.107 97 C HN 2.546 nan 8.230 nan 0.000 0.502 98 G N 1.013 108.952 108.800 -1.435 0.000 2.136 98 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.242 98 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.242 98 G C 0.418 174.778 174.900 -0.900 0.000 0.989 98 G CA 0.449 44.306 45.100 -2.072 0.000 0.682 98 G HN 0.700 nan 8.290 nan 0.000 0.522 99 R N -0.635 119.472 120.500 -0.655 0.000 2.599 99 R HA 0.445 4.784 4.340 -0.000 0.000 0.451 99 R C 0.445 176.578 176.300 -0.279 0.000 0.988 99 R CA 0.226 56.095 56.100 -0.386 0.000 1.085 99 R CB 0.054 30.153 30.300 -0.335 0.000 1.452 99 R HN 0.834 nan 8.270 nan 0.000 0.596 100 C N -2.834 116.302 119.300 -0.274 0.000 3.323 100 C HA 0.468 4.928 4.460 -0.000 0.000 0.324 100 C C 1.609 176.519 174.990 -0.133 0.000 1.428 100 C CA -1.071 57.843 59.018 -0.174 0.000 1.368 100 C CB 2.075 29.718 27.740 -0.162 0.000 1.731 100 C HN 0.505 nan 8.230 nan 0.000 0.455 101 R N 1.213 121.666 120.500 -0.079 0.000 2.081 101 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 101 R C 1.998 178.287 176.300 -0.018 0.000 1.131 101 R CA 2.446 58.521 56.100 -0.042 0.000 0.960 101 R CB -0.443 29.846 30.300 -0.018 0.000 0.856 101 R HN 0.841 nan 8.270 nan 0.000 0.436 102 S N 0.024 115.717 115.700 -0.011 0.000 2.348 102 S HA -0.181 4.288 4.470 -0.000 0.000 0.221 102 S C 2.136 176.740 174.600 0.008 0.000 1.033 102 S CA 1.404 59.634 58.200 0.049 0.000 1.010 102 S CB -0.354 62.861 63.200 0.026 0.000 0.891 102 S HN 0.509 nan 8.310 nan 0.000 0.442 103 C N 1.599 120.854 119.300 -0.074 0.000 2.429 103 C HA -0.033 4.427 4.460 -0.000 0.000 0.277 103 C C 2.558 177.519 174.990 -0.048 0.000 1.262 103 C CA 0.619 59.588 59.018 -0.081 0.000 1.733 103 C CB -1.031 26.505 27.740 -0.341 0.000 2.010 103 C HN 0.582 nan 8.230 nan 0.000 0.483 104 K N 0.586 120.923 120.400 -0.105 0.000 2.147 104 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 104 K C 1.517 178.080 176.600 -0.062 0.000 1.049 104 K CA 1.169 57.412 56.287 -0.072 0.000 0.936 104 K CB -0.180 32.270 32.500 -0.083 0.000 0.722 104 K HN 0.610 nan 8.250 nan 0.000 0.446 105 E N 0.083 120.235 120.200 -0.081 0.000 2.445 105 E HA 0.087 4.437 4.350 -0.000 0.000 0.189 105 E C -0.048 176.327 176.600 -0.374 0.000 1.069 105 E CA -0.035 56.272 56.400 -0.154 0.000 0.871 105 E CB 0.076 29.748 29.700 -0.048 0.000 0.991 105 E HN 0.203 nan 8.360 nan 0.000 0.481 106 M N -0.022 119.431 119.600 -0.245 0.000 2.939 106 M HA -0.180 4.300 4.480 -0.000 0.000 0.202 106 M C -0.583 175.533 176.300 -0.307 0.000 0.592 106 M CA 0.617 55.767 55.300 -0.249 0.000 0.749 106 M CB -1.534 30.905 32.600 -0.269 0.000 2.692 106 M HN 0.284 nan 8.290 nan 0.000 0.382 107 H N 0.587 119.637 119.070 -0.033 0.000 2.553 107 H HA 0.294 4.850 4.556 -0.000 0.000 0.222 107 H C 1.473 176.764 175.328 -0.062 0.000 1.779 107 H CA 0.798 56.820 56.048 -0.044 0.000 1.241 107 H CB -0.198 29.550 29.762 -0.023 0.000 1.647 107 H HN 0.455 nan 8.280 nan 0.000 0.523 108 T N -2.977 111.573 114.554 -0.007 0.000 3.163 108 T HA -0.035 4.315 4.350 -0.000 0.000 0.260 108 T C 2.097 176.728 174.700 -0.116 0.000 1.156 108 T CA 0.610 62.686 62.100 -0.040 0.000 1.072 108 T CB 0.067 68.907 68.868 -0.047 0.000 0.937 108 T HN 0.441 nan 8.240 nan 0.000 0.528 109 G N 1.500 110.233 108.800 -0.112 0.000 2.623 109 G HA2 0.194 4.154 3.960 -0.000 0.000 0.214 109 G HA3 0.194 4.154 3.960 -0.000 0.000 0.214 109 G C 0.902 175.748 174.900 -0.091 0.000 1.138 109 G CA 0.574 45.584 45.100 -0.151 0.000 0.794 109 G HN 0.770 nan 8.290 nan 0.000 0.535 110 V N -1.644 118.244 119.914 -0.044 0.000 2.727 110 V HA 0.377 4.497 4.120 -0.000 0.000 0.336 110 V C 0.500 176.572 176.094 -0.037 0.000 1.228 110 V CA -1.889 60.390 62.300 -0.035 0.000 1.270 110 V CB -0.898 30.910 31.823 -0.025 0.000 1.486 110 V HN 0.156 nan 8.190 nan 0.000 0.638 111 C N 1.676 120.938 119.300 -0.064 0.000 2.634 111 C HA 0.300 4.760 4.460 -0.000 0.000 0.417 111 C C 1.783 176.736 174.990 -0.062 0.000 1.334 111 C CA 0.240 59.207 59.018 -0.085 0.000 1.829 111 C CB -0.381 27.280 27.740 -0.132 0.000 2.665 111 C HN 0.838 nan 8.230 nan 0.000 0.614 112 L N 4.369 125.552 121.223 -0.067 0.000 2.567 112 L HA 0.089 4.428 4.340 -0.000 0.000 0.225 112 L C 2.212 179.066 176.870 -0.026 0.000 1.119 112 L CA 1.116 55.931 54.840 -0.041 0.000 0.871 112 L CB -0.424 41.608 42.059 -0.044 0.000 1.036 112 L HN 0.993 nan 8.230 nan 0.000 0.459 113 T N -4.825 109.707 114.554 -0.037 0.000 2.959 113 T HA 0.032 4.382 4.350 -0.000 0.000 0.254 113 T C 1.377 176.131 174.700 0.091 0.000 1.003 113 T CA 0.554 62.658 62.100 0.006 0.000 0.950 113 T CB 0.056 68.904 68.868 -0.034 0.000 1.090 113 T HN 0.068 nan 8.240 nan 0.000 0.503 114 V N -0.809 119.170 119.914 0.108 0.000 3.461 114 V HA 0.374 4.493 4.120 -0.000 0.000 0.267 114 V C 0.435 176.758 176.094 0.382 0.000 1.186 114 V CA 0.249 62.738 62.300 0.314 0.000 1.154 114 V CB -0.969 30.970 31.823 0.194 0.000 0.802 114 V HN 0.442 nan 8.190 nan 0.000 0.474 115 N N 0.839 119.655 118.700 0.194 0.000 2.519 115 N HA 0.448 5.188 4.740 -0.000 0.000 0.286 115 N C -2.203 173.354 175.510 0.077 0.000 1.079 115 N CA -1.960 51.177 53.050 0.145 0.000 0.878 115 N CB 2.220 40.779 38.487 0.119 0.000 1.375 115 N HN -0.054 nan 8.380 nan 0.000 0.514 116 P HA 0.009 nan 4.420 nan 0.000 0.220 116 P C 0.646 177.961 177.300 0.025 0.000 1.148 116 P CA 0.855 63.975 63.100 0.033 0.000 0.803 116 P CB 0.382 32.092 31.700 0.018 0.000 0.782 117 A N -0.686 122.151 122.820 0.028 0.000 1.984 117 A HA 0.121 4.441 4.320 -0.000 0.000 0.214 117 A C 1.132 178.727 177.584 0.018 0.000 1.173 117 A CA 0.553 52.604 52.037 0.022 0.000 0.673 117 A CB -0.241 18.774 19.000 0.026 0.000 0.830 117 A HN 0.315 nan 8.150 nan 0.000 0.453 118 R N -3.144 117.369 120.500 0.022 0.000 2.741 118 R HA 0.645 4.984 4.340 -0.000 0.000 0.276 118 R C -0.591 175.715 176.300 0.011 0.000 1.028 118 R CA -0.377 55.730 56.100 0.012 0.000 0.865 118 R CB 0.590 30.896 30.300 0.010 0.000 1.268 118 R HN 0.265 nan 8.270 nan 0.000 0.475 119 A N 0.585 123.404 122.820 -0.001 0.000 2.445 119 A HA 0.605 4.925 4.320 -0.000 0.000 0.242 119 A C 0.731 178.306 177.584 -0.016 0.000 1.075 119 A CA 0.630 52.661 52.037 -0.010 0.000 0.777 119 A CB -0.414 18.575 19.000 -0.019 0.000 1.013 119 A HN 1.714 nan 8.150 nan 0.000 0.493 120 G N -0.298 108.485 108.800 -0.029 0.000 2.907 120 G HA2 0.498 4.458 3.960 -0.000 0.000 0.686 120 G HA3 0.498 4.458 3.960 -0.000 0.000 0.686 120 G C -0.148 174.723 174.900 -0.049 0.000 1.115 120 G CA -0.136 44.930 45.100 -0.056 0.000 0.760 120 G HN 2.136 nan 8.290 nan 0.000 0.620 121 G N -0.443 108.294 108.800 -0.104 0.000 2.642 121 G HA2 1.183 5.143 3.960 -0.000 0.000 0.293 121 G HA3 1.183 5.143 3.960 -0.000 0.000 0.293 121 G C -0.272 174.505 174.900 -0.205 0.000 1.341 121 G CA 0.510 45.555 45.100 -0.091 0.000 0.916 121 G HN 2.434 nan 8.290 nan 0.000 0.474 122 A N -0.393 122.331 122.820 -0.160 0.000 2.597 122 A HA 0.687 5.007 4.320 -0.000 0.000 0.292 122 A C -1.747 175.818 177.584 -0.032 0.000 1.057 122 A CA -0.840 51.107 52.037 -0.150 0.000 0.674 122 A CB 0.491 19.434 19.000 -0.094 0.000 1.278 122 A HN 0.730 nan 8.150 nan 0.000 0.416 123 Y N 0.573 121.067 120.300 0.323 0.000 2.346 123 Y HA 0.422 4.972 4.550 -0.000 0.000 0.330 123 Y C 1.615 177.763 175.900 0.414 0.000 1.178 123 Y CA 1.097 59.420 58.100 0.371 0.000 1.331 123 Y CB 0.901 39.552 38.460 0.319 0.000 1.253 123 Y HN 1.659 nan 8.280 nan 0.000 0.529 124 G N 2.138 111.224 108.800 0.478 0.000 2.393 124 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.299 124 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.299 124 G C -0.857 174.257 174.900 0.357 0.000 0.990 124 G CA 0.254 45.573 45.100 0.366 0.000 1.118 124 G HN 0.694 nan 8.290 nan 0.000 0.513 125 Y N -1.213 119.199 120.300 0.187 0.000 2.470 125 Y HA 0.451 5.001 4.550 -0.000 0.000 0.341 125 Y C 0.374 176.330 175.900 0.093 0.000 1.021 125 Y CA -1.086 57.088 58.100 0.124 0.000 1.025 125 Y CB 2.050 40.564 38.460 0.089 0.000 1.266 125 Y HN 0.408 nan 8.280 nan 0.000 0.448 126 V N 6.120 126.192 119.914 0.263 0.000 2.720 126 V HA -0.008 4.112 4.120 -0.000 0.000 0.307 126 V C -0.158 176.085 176.094 0.249 0.000 1.071 126 V CA 0.989 63.410 62.300 0.201 0.000 1.199 126 V CB 0.111 31.992 31.823 0.097 0.000 0.900 126 V HN 1.046 nan 8.190 nan 0.000 0.494 127 D N 4.500 124.991 120.400 0.151 0.000 2.911 127 D HA -0.177 4.463 4.640 -0.000 0.000 0.227 127 D C 0.321 176.682 176.300 0.102 0.000 1.164 127 D CA 1.135 55.199 54.000 0.107 0.000 0.782 127 D CB -0.548 40.301 40.800 0.082 0.000 1.094 127 D HN 0.577 nan 8.370 nan 0.000 0.425 128 M N -1.155 118.527 119.600 0.136 0.000 2.705 128 M HA 0.305 4.785 4.480 -0.000 0.000 0.387 128 M C 1.396 177.818 176.300 0.202 0.000 1.204 128 M CA 0.815 56.183 55.300 0.114 0.000 0.905 128 M CB 0.472 33.114 32.600 0.070 0.000 1.394 128 M HN 0.233 nan 8.290 nan 0.000 0.515 129 G N 0.788 109.690 108.800 0.169 0.000 2.176 129 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.232 129 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.232 129 G C 0.036 174.923 174.900 -0.022 0.000 0.986 129 G CA 0.013 45.212 45.100 0.165 0.000 0.643 129 G HN 0.464 nan 8.290 nan 0.000 0.522 130 D N -1.808 118.622 120.400 0.050 0.000 2.945 130 D HA -0.160 4.480 4.640 -0.000 0.000 0.225 130 D C 0.301 176.553 176.300 -0.081 0.000 1.158 130 D CA 1.443 55.433 54.000 -0.016 0.000 0.805 130 D CB -1.585 39.164 40.800 -0.085 0.000 1.098 130 D HN 0.722 nan 8.370 nan 0.000 0.426 131 W N 1.085 122.428 121.300 0.073 0.000 2.304 131 W HA 0.247 4.907 4.660 -0.000 0.000 0.313 131 W C 1.155 177.784 176.519 0.183 0.000 1.323 131 W CA -0.157 57.245 57.345 0.095 0.000 1.223 131 W CB 0.591 30.034 29.460 -0.027 0.000 1.237 131 W HN -0.256 nan 8.180 nan 0.000 0.535 132 T N 3.319 118.096 114.554 0.372 0.000 2.928 132 T HA 0.209 4.558 4.350 -0.000 0.000 0.305 132 T C 0.891 175.817 174.700 0.377 0.000 1.035 132 T CA -0.017 62.260 62.100 0.296 0.000 1.145 132 T CB 0.442 69.432 68.868 0.203 0.000 0.963 132 T HN 0.620 nan 8.240 nan 0.000 0.545 133 G N 0.767 109.745 108.800 0.298 0.000 2.636 133 G HA2 0.432 4.392 3.960 -0.000 0.000 0.246 133 G HA3 0.432 4.392 3.960 -0.000 0.000 0.246 133 G C 0.816 175.824 174.900 0.181 0.000 1.216 133 G CA -0.399 44.873 45.100 0.286 0.000 0.854 133 G HN 0.920 nan 8.290 nan 0.000 0.572 134 G N -0.911 107.962 108.800 0.123 0.000 3.651 134 G HA2 0.203 4.162 3.960 -0.000 0.000 0.279 134 G HA3 0.203 4.162 3.960 -0.000 0.000 0.279 134 G C 0.522 175.427 174.900 0.008 0.000 1.024 134 G CA -0.274 44.840 45.100 0.023 0.000 0.813 134 G HN 0.550 nan 8.290 nan 0.000 0.518 135 Q N 1.144 120.965 119.800 0.034 0.000 2.837 135 Q HA 0.584 4.924 4.340 -0.000 0.000 0.235 135 Q C 0.174 176.178 176.000 0.006 0.000 1.348 135 Q CA -0.096 55.717 55.803 0.016 0.000 0.990 135 Q CB 0.484 29.255 28.738 0.056 0.000 1.570 135 Q HN 0.433 nan 8.270 nan 0.000 0.575 136 A N 0.898 123.701 122.820 -0.028 0.000 2.536 136 A HA 0.269 4.589 4.320 -0.000 0.000 0.293 136 A C -0.179 177.333 177.584 -0.120 0.000 1.119 136 A CA -0.700 51.312 52.037 -0.042 0.000 0.654 136 A CB 0.860 19.868 19.000 0.013 0.000 1.291 136 A HN 0.469 nan 8.150 nan 0.000 0.439 137 E N -1.049 119.059 120.200 -0.152 0.000 2.076 137 E HA 0.035 4.385 4.350 -0.000 0.000 0.190 137 E C -0.737 175.582 176.600 -0.470 0.000 0.979 137 E CA 1.371 57.552 56.400 -0.365 0.000 0.807 137 E CB 0.016 29.534 29.700 -0.303 0.000 0.761 137 E HN 0.531 nan 8.360 nan 0.000 0.454 138 Y N -1.105 119.243 120.300 0.080 0.000 2.524 138 Y HA 0.542 5.092 4.550 -0.000 0.000 0.347 138 Y C -0.536 175.315 175.900 -0.081 0.000 1.005 138 Y CA -1.029 57.063 58.100 -0.014 0.000 1.025 138 Y CB 2.272 40.635 38.460 -0.162 0.000 1.275 138 Y HN -0.281 nan 8.280 nan 0.000 0.460 139 V N 3.492 123.440 119.914 0.058 0.000 3.048 139 V HA 0.524 4.644 4.120 -0.000 0.000 0.303 139 V C -1.827 174.282 176.094 0.025 0.000 1.214 139 V CA -0.849 61.463 62.300 0.021 0.000 0.984 139 V CB 2.354 34.167 31.823 -0.017 0.000 1.054 139 V HN 0.668 nan 8.190 nan 0.000 0.430 140 L N 6.191 127.461 121.223 0.078 0.000 2.326 140 L HA 0.748 5.088 4.340 -0.000 0.000 0.278 140 L C -0.821 176.168 176.870 0.198 0.000 1.092 140 L CA 0.392 55.309 54.840 0.128 0.000 0.810 140 L CB 1.564 43.733 42.059 0.184 0.000 1.153 140 L HN 0.488 nan 8.230 nan 0.000 0.439 141 V N 7.348 127.355 119.914 0.155 0.000 2.407 141 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 141 V C -2.095 174.097 176.094 0.164 0.000 1.018 141 V CA -1.252 61.164 62.300 0.193 0.000 0.842 141 V CB 1.460 33.346 31.823 0.105 0.000 0.996 141 V HN 0.778 nan 8.190 nan 0.000 0.426 142 P HA 0.265 nan 4.420 nan 0.000 0.278 142 P C -0.553 176.838 177.300 0.151 0.000 1.266 142 P CA -0.249 62.911 63.100 0.099 0.000 0.807 142 P CB 0.442 32.109 31.700 -0.055 0.000 1.094 143 Y N -1.642 118.826 120.300 0.280 0.000 3.037 143 Y HA -0.265 4.285 4.550 -0.000 0.000 0.204 143 Y C 1.809 177.779 175.900 0.117 0.000 1.275 143 Y CA 0.158 58.281 58.100 0.040 0.000 1.066 143 Y CB -2.503 35.880 38.460 -0.128 0.000 1.305 143 Y HN 0.451 nan 8.280 nan 0.000 0.499 144 A N -0.162 122.783 122.820 0.209 0.000 1.940 144 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 144 A C 2.014 179.676 177.584 0.129 0.000 1.176 144 A CA 2.057 54.181 52.037 0.146 0.000 0.631 144 A CB -0.240 18.824 19.000 0.108 0.000 0.814 144 A HN 0.574 nan 8.150 nan 0.000 0.446 145 D N -1.780 118.710 120.400 0.151 0.000 2.264 145 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 145 D C 1.420 177.815 176.300 0.157 0.000 0.966 145 D CA 0.889 54.966 54.000 0.128 0.000 0.864 145 D CB -0.186 40.691 40.800 0.130 0.000 0.933 145 D HN 0.522 nan 8.370 nan 0.000 0.499 146 F N 1.263 121.235 119.950 0.037 0.000 2.243 146 F HA 0.057 4.584 4.527 -0.000 0.000 0.287 146 F C 1.922 177.710 175.800 -0.019 0.000 1.067 146 F CA 0.684 58.679 58.000 -0.009 0.000 1.304 146 F CB -0.068 38.907 39.000 -0.043 0.000 1.087 146 F HN -0.201 nan 8.300 nan 0.000 0.513 147 N N 0.903 119.616 118.700 0.022 0.000 2.142 147 N HA -0.046 4.694 4.740 -0.000 0.000 0.186 147 N C 0.491 175.943 175.510 -0.097 0.000 1.023 147 N CA 0.697 53.694 53.050 -0.089 0.000 0.852 147 N CB -0.367 38.156 38.487 0.060 0.000 0.998 147 N HN 0.219 nan 8.380 nan 0.000 0.424 148 L N 1.572 122.776 121.223 -0.031 0.000 2.397 148 L HA 0.160 4.500 4.340 -0.000 0.000 0.271 148 L C -0.058 176.781 176.870 -0.052 0.000 1.148 148 L CA -0.598 54.227 54.840 -0.026 0.000 0.825 148 L CB 0.736 42.800 42.059 0.008 0.000 1.117 148 L HN 0.055 nan 8.230 nan 0.000 0.456 149 L N 4.318 125.514 121.223 -0.045 0.000 2.265 149 L HA 0.315 4.655 4.340 -0.000 0.000 0.289 149 L C -0.043 176.811 176.870 -0.027 0.000 1.033 149 L CA -0.163 54.650 54.840 -0.046 0.000 0.814 149 L CB 0.939 42.970 42.059 -0.047 0.000 1.203 149 L HN 0.410 nan 8.230 nan 0.000 0.423 150 K N 4.892 125.279 120.400 -0.023 0.000 2.368 150 K HA 0.370 4.690 4.320 -0.000 0.000 0.282 150 K C -0.754 175.836 176.600 -0.016 0.000 1.035 150 K CA -0.291 55.987 56.287 -0.014 0.000 0.973 150 K CB 0.454 32.949 32.500 -0.008 0.000 0.957 150 K HN 0.712 nan 8.250 nan 0.000 0.474 151 L N 5.626 126.838 121.223 -0.018 0.000 2.416 151 L HA 0.413 4.753 4.340 -0.000 0.000 0.262 151 L C -1.815 175.041 176.870 -0.023 0.000 1.093 151 L CA -2.465 52.361 54.840 -0.024 0.000 0.801 151 L CB 0.728 42.768 42.059 -0.032 0.000 1.191 151 L HN 0.616 nan 8.230 nan 0.000 0.459 152 P HA -0.045 nan 4.420 nan 0.000 0.270 152 P C -1.155 176.126 177.300 -0.032 0.000 1.221 152 P CA -0.350 62.731 63.100 -0.031 0.000 0.788 152 P CB 0.117 31.788 31.700 -0.048 0.000 0.904 153 D N 1.128 121.511 120.400 -0.029 0.000 2.601 153 D HA -0.152 4.488 4.640 -0.000 0.000 0.229 153 D C 1.185 177.466 176.300 -0.031 0.000 1.140 153 D CA 0.044 54.029 54.000 -0.026 0.000 0.862 153 D CB 0.694 41.479 40.800 -0.024 0.000 1.192 153 D HN 0.369 nan 8.370 nan 0.000 0.480 154 R N 1.742 122.228 120.500 -0.024 0.000 2.227 154 R HA -0.276 4.063 4.340 -0.000 0.000 0.246 154 R C 1.364 177.645 176.300 -0.032 0.000 1.119 154 R CA 2.744 58.830 56.100 -0.023 0.000 0.930 154 R CB -0.151 30.142 30.300 -0.011 0.000 0.912 154 R HN 0.579 nan 8.270 nan 0.000 0.435 155 D N -0.248 120.133 120.400 -0.030 0.000 2.092 155 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 155 D C 1.860 178.129 176.300 -0.051 0.000 0.994 155 D CA 1.349 55.329 54.000 -0.034 0.000 0.828 155 D CB -0.253 40.529 40.800 -0.030 0.000 0.963 155 D HN 0.344 nan 8.370 nan 0.000 0.450 156 K N 0.559 120.923 120.400 -0.060 0.000 2.009 156 K HA -0.114 4.206 4.320 -0.000 0.000 0.210 156 K C 2.193 178.742 176.600 -0.084 0.000 1.049 156 K CA 1.382 57.621 56.287 -0.080 0.000 0.929 156 K CB -0.150 32.294 32.500 -0.093 0.000 0.714 156 K HN 0.044 nan 8.250 nan 0.000 0.440 157 A N 0.872 123.646 122.820 -0.077 0.000 1.877 157 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 157 A C 2.062 179.582 177.584 -0.106 0.000 1.186 157 A CA 1.522 53.508 52.037 -0.084 0.000 0.620 157 A CB -0.365 18.594 19.000 -0.068 0.000 0.822 157 A HN 0.186 nan 8.150 nan 0.000 0.443 158 M N -0.424 119.119 119.600 -0.096 0.000 2.296 158 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 158 M C 1.965 178.185 176.300 -0.132 0.000 1.064 158 M CA 1.468 56.694 55.300 -0.125 0.000 1.109 158 M CB -1.233 31.328 32.600 -0.065 0.000 1.396 158 M HN 0.730 nan 8.290 nan 0.000 0.430 159 E N 0.953 121.097 120.200 -0.093 0.000 2.153 159 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 159 E C 0.846 177.387 176.600 -0.099 0.000 0.988 159 E CA 1.016 57.369 56.400 -0.080 0.000 0.811 159 E CB 0.191 29.852 29.700 -0.065 0.000 0.746 159 E HN 0.420 nan 8.360 nan 0.000 0.466 160 K N 0.486 120.817 120.400 -0.115 0.000 2.570 160 K HA 0.086 4.406 4.320 -0.000 0.000 0.210 160 K C 1.267 177.773 176.600 -0.157 0.000 1.048 160 K CA -0.291 55.928 56.287 -0.114 0.000 1.167 160 K CB 0.309 32.755 32.500 -0.090 0.000 0.892 160 K HN 0.118 nan 8.250 nan 0.000 0.480 161 I N 1.705 122.126 120.570 -0.249 0.000 2.335 161 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 161 I C 1.869 177.800 176.117 -0.311 0.000 1.129 161 I CA 1.632 62.715 61.300 -0.362 0.000 1.402 161 I CB 0.056 37.633 38.000 -0.704 0.000 1.069 161 I HN 0.089 nan 8.210 nan 0.000 0.424 162 R N 0.237 120.593 120.500 -0.240 0.000 2.148 162 R HA -0.121 4.219 4.340 -0.000 0.000 0.227 162 R C 1.804 178.055 176.300 -0.080 0.000 1.103 162 R CA 1.520 57.546 56.100 -0.122 0.000 0.983 162 R CB -0.380 29.886 30.300 -0.056 0.000 0.874 162 R HN 0.482 nan 8.270 nan 0.000 0.451 163 D N 0.416 120.769 120.400 -0.080 0.000 2.149 163 D HA -0.061 4.579 4.640 -0.000 0.000 0.206 163 D C 1.914 178.185 176.300 -0.049 0.000 0.967 163 D CA 0.937 54.908 54.000 -0.048 0.000 0.848 163 D CB 0.073 40.849 40.800 -0.039 0.000 0.998 163 D HN 0.177 nan 8.370 nan 0.000 0.474 164 L N 0.745 121.923 121.223 -0.074 0.000 2.201 164 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 164 L C 2.533 179.371 176.870 -0.055 0.000 1.105 164 L CA 0.760 55.562 54.840 -0.063 0.000 0.775 164 L CB -0.394 41.617 42.059 -0.081 0.000 0.913 164 L HN 0.021 nan 8.230 nan 0.000 0.440 165 T N -1.419 113.092 114.554 -0.072 0.000 2.977 165 T HA -0.159 4.190 4.350 -0.000 0.000 0.271 165 T C 1.681 176.370 174.700 -0.019 0.000 1.105 165 T CA 0.981 63.053 62.100 -0.047 0.000 1.116 165 T CB -0.277 68.559 68.868 -0.053 0.000 0.878 165 T HN 0.459 nan 8.240 nan 0.000 0.509 166 C N 0.744 120.036 119.300 -0.013 0.000 2.562 166 C HA 0.334 4.794 4.460 -0.000 0.000 0.266 166 C C 2.301 177.313 174.990 0.037 0.000 1.382 166 C CA -0.227 58.797 59.018 0.011 0.000 1.742 166 C CB -1.281 26.465 27.740 0.011 0.000 1.812 166 C HN 0.557 nan 8.230 nan 0.000 0.559 167 L N 1.431 122.671 121.223 0.027 0.000 2.395 167 L HA -0.056 4.284 4.340 -0.000 0.000 0.218 167 L C 2.551 179.467 176.870 0.077 0.000 1.130 167 L CA 1.233 56.097 54.840 0.041 0.000 0.826 167 L CB -0.382 41.684 42.059 0.012 0.000 0.941 167 L HN 0.440 nan 8.230 nan 0.000 0.451 168 S N -1.659 114.094 115.700 0.089 0.000 2.447 168 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 168 S C 1.218 175.987 174.600 0.281 0.000 1.006 168 S CA 1.265 59.553 58.200 0.147 0.000 0.957 168 S CB 0.148 63.419 63.200 0.118 0.000 0.773 168 S HN 0.573 nan 8.310 nan 0.000 0.507 169 D N 0.738 121.291 120.400 0.254 0.000 2.348 169 D HA 0.020 4.660 4.640 -0.000 0.000 0.115 169 D C 1.441 177.882 176.300 0.236 0.000 1.491 169 D CA 0.634 54.851 54.000 0.362 0.000 1.321 169 D CB -0.899 40.083 40.800 0.303 0.000 2.433 169 D HN 0.353 nan 8.370 nan 0.000 0.244 170 I N 0.608 121.262 120.570 0.139 0.000 2.315 170 I HA -0.002 4.168 4.170 -0.000 0.000 0.248 170 I C 2.297 178.482 176.117 0.114 0.000 1.117 170 I CA 0.998 62.365 61.300 0.112 0.000 1.404 170 I CB -0.291 37.747 38.000 0.063 0.000 1.071 170 I HN 0.141 nan 8.210 nan 0.000 0.419 171 L N 2.160 123.443 121.223 0.100 0.000 2.027 171 L HA 0.100 4.440 4.340 -0.000 0.000 0.206 171 L C -0.466 176.476 176.870 0.121 0.000 1.074 171 L CA 2.034 56.928 54.840 0.091 0.000 0.745 171 L CB -1.769 40.323 42.059 0.056 0.000 0.898 171 L HN 0.110 nan 8.230 nan 0.000 0.433 172 P HA -0.093 nan 4.420 nan 0.000 0.218 172 P C 1.518 178.966 177.300 0.247 0.000 1.149 172 P CA 1.640 64.858 63.100 0.196 0.000 0.817 172 P CB -0.114 31.730 31.700 0.240 0.000 0.785 173 T N -1.171 113.534 114.554 0.251 0.000 2.737 173 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 173 T C 2.035 176.853 174.700 0.197 0.000 1.038 173 T CA 1.753 64.014 62.100 0.268 0.000 1.144 173 T CB -1.251 67.767 68.868 0.249 0.000 0.866 173 T HN 0.156 nan 8.240 nan 0.000 0.434 174 G N -0.155 108.727 108.800 0.137 0.000 2.418 174 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 174 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 174 G C 1.382 176.306 174.900 0.039 0.000 1.158 174 G CA 0.691 45.833 45.100 0.070 0.000 0.771 174 G HN 0.524 nan 8.290 nan 0.000 0.545 175 Y N 0.661 120.916 120.300 -0.075 0.000 2.145 175 Y HA -0.193 4.356 4.550 -0.000 0.000 0.286 175 Y C 2.715 178.445 175.900 -0.285 0.000 1.145 175 Y CA 2.262 60.244 58.100 -0.197 0.000 1.148 175 Y CB -0.421 37.884 38.460 -0.259 0.000 0.981 175 Y HN 0.397 nan 8.280 nan 0.000 0.507 176 H N -0.507 118.415 119.070 -0.247 0.000 2.387 176 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 176 H C 2.341 177.603 175.328 -0.111 0.000 1.090 176 H CA 1.716 57.641 56.048 -0.205 0.000 1.332 176 H CB -0.754 29.089 29.762 0.136 0.000 1.386 176 H HN 0.434 nan 8.280 nan 0.000 0.516 177 G N -0.096 108.653 108.800 -0.085 0.000 2.446 177 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 177 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 177 G C 1.925 176.702 174.900 -0.205 0.000 1.168 177 G CA 1.133 46.160 45.100 -0.123 0.000 0.771 177 G HN 0.611 nan 8.290 nan 0.000 0.551 178 A N -0.074 122.602 122.820 -0.239 0.000 1.873 178 A HA 0.117 4.437 4.320 -0.000 0.000 0.215 178 A C 2.620 180.000 177.584 -0.340 0.000 1.186 178 A CA 1.817 53.689 52.037 -0.274 0.000 0.616 178 A CB -0.652 18.175 19.000 -0.288 0.000 0.823 178 A HN 0.259 nan 8.150 nan 0.000 0.442 179 V N 0.703 120.333 119.914 -0.473 0.000 2.295 179 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 179 V C 2.975 178.880 176.094 -0.315 0.000 1.049 179 V CA 2.449 64.501 62.300 -0.413 0.000 1.024 179 V CB -1.338 30.207 31.823 -0.463 0.000 0.648 179 V HN 0.839 nan 8.190 nan 0.000 0.447 180 T N -1.370 112.968 114.554 -0.361 0.000 3.035 180 T HA 0.022 4.371 4.350 -0.000 0.000 0.268 180 T C 1.548 175.987 174.700 -0.436 0.000 1.109 180 T CA 1.087 62.927 62.100 -0.433 0.000 1.119 180 T CB -0.238 68.359 68.868 -0.453 0.000 0.900 180 T HN 0.437 nan 8.240 nan 0.000 0.503 181 A N 0.714 123.364 122.820 -0.283 0.000 2.251 181 A HA 0.605 4.925 4.320 -0.000 0.000 0.209 181 A C 1.912 179.382 177.584 -0.190 0.000 1.187 181 A CA 0.357 52.271 52.037 -0.204 0.000 0.823 181 A CB -1.098 17.810 19.000 -0.154 0.000 0.846 181 A HN 1.325 nan 8.150 nan 0.000 0.486 182 G N -0.993 107.681 108.800 -0.211 0.000 2.147 182 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 182 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 182 G C 0.154 174.975 174.900 -0.133 0.000 1.005 182 G CA 0.127 45.131 45.100 -0.161 0.000 0.713 182 G HN 0.747 nan 8.290 nan 0.000 0.515 183 V N 0.160 119.981 119.914 -0.155 0.000 2.637 183 V HA 0.635 4.754 4.120 -0.000 0.000 0.296 183 V C 1.163 177.189 176.094 -0.115 0.000 1.046 183 V CA 1.048 63.272 62.300 -0.127 0.000 1.066 183 V CB 1.190 32.924 31.823 -0.147 0.000 0.968 183 V HN 1.117 nan 8.190 nan 0.000 0.483 184 G N 4.821 113.576 108.800 -0.075 0.000 2.682 184 G HA2 0.581 4.541 3.960 -0.000 0.000 0.303 184 G HA3 0.581 4.541 3.960 -0.000 0.000 0.303 184 G C -3.347 171.534 174.900 -0.031 0.000 1.341 184 G CA -1.304 43.764 45.100 -0.053 0.000 0.784 184 G HN 0.464 nan 8.290 nan 0.000 0.497 185 P HA 0.249 nan 4.420 nan 0.000 0.261 185 P C 0.942 178.237 177.300 -0.009 0.000 1.183 185 P CA 2.064 65.159 63.100 -0.009 0.000 0.761 185 P CB 0.820 32.517 31.700 -0.006 0.000 0.785 186 G N 2.078 110.875 108.800 -0.004 0.000 2.205 186 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.261 186 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.261 186 G C 0.475 175.372 174.900 -0.005 0.000 0.980 186 G CA 0.029 45.127 45.100 -0.003 0.000 0.632 186 G HN 0.561 nan 8.290 nan 0.000 0.533 187 S N 1.171 116.863 115.700 -0.012 0.000 2.568 187 S HA 0.487 4.957 4.470 -0.000 0.000 0.282 187 S C 0.802 175.399 174.600 -0.004 0.000 1.338 187 S CA 0.615 58.805 58.200 -0.016 0.000 1.045 187 S CB 1.103 64.283 63.200 -0.033 0.000 0.873 187 S HN 1.194 nan 8.310 nan 0.000 0.516 188 T N -0.284 114.270 114.554 -0.001 0.000 2.799 188 T HA 0.656 5.005 4.350 -0.000 0.000 0.286 188 T C -0.448 174.260 174.700 0.012 0.000 0.973 188 T CA -0.735 61.373 62.100 0.013 0.000 1.035 188 T CB 0.609 69.489 68.868 0.019 0.000 0.932 188 T HN 0.265 nan 8.240 nan 0.000 0.469 189 V N 3.454 123.382 119.914 0.023 0.000 2.709 189 V HA 0.494 4.613 4.120 -0.000 0.000 0.308 189 V C -1.342 174.797 176.094 0.073 0.000 1.062 189 V CA -1.177 61.133 62.300 0.016 0.000 0.901 189 V CB 1.765 33.566 31.823 -0.037 0.000 1.003 189 V HN 0.943 nan 8.190 nan 0.000 0.425 190 Y N 3.836 124.107 120.300 -0.049 0.000 2.335 190 Y HA 0.749 5.299 4.550 -0.000 0.000 0.338 190 Y C -0.718 175.152 175.900 -0.051 0.000 0.977 190 Y CA -0.944 57.132 58.100 -0.041 0.000 1.114 190 Y CB 1.899 40.347 38.460 -0.021 0.000 1.182 190 Y HN 0.397 nan 8.280 nan 0.000 0.463 191 V N 6.498 125.981 119.914 -0.719 0.000 2.357 191 V HA 0.663 4.783 4.120 -0.000 0.000 0.284 191 V C -0.119 175.447 176.094 -0.881 0.000 1.018 191 V CA -0.758 61.175 62.300 -0.611 0.000 0.841 191 V CB 0.955 32.551 31.823 -0.379 0.000 0.991 191 V HN 0.972 nan 8.190 nan 0.000 0.437 192 A N 4.035 126.468 122.820 -0.645 0.000 2.309 192 A HA 0.797 5.117 4.320 -0.000 0.000 0.290 192 A C 0.677 178.166 177.584 -0.159 0.000 1.206 192 A CA 0.406 52.228 52.037 -0.357 0.000 0.850 192 A CB 0.104 19.095 19.000 -0.016 0.000 1.118 192 A HN 2.007 nan 8.150 nan 0.000 0.523 193 G N 0.497 109.227 108.800 -0.116 0.000 3.367 193 G HA2 0.421 4.381 3.960 -0.000 0.000 0.686 193 G HA3 0.421 4.381 3.960 -0.000 0.000 0.686 193 G C -0.051 174.800 174.900 -0.081 0.000 1.146 193 G CA -0.279 44.781 45.100 -0.067 0.000 0.913 193 G HN 2.047 nan 8.290 nan 0.000 0.554 194 A N 1.584 124.375 122.820 -0.049 0.000 2.637 194 A HA 0.783 5.103 4.320 -0.000 0.000 0.293 194 A C 1.401 178.981 177.584 -0.007 0.000 1.216 194 A CA 1.147 53.169 52.037 -0.025 0.000 0.956 194 A CB -0.076 18.927 19.000 0.006 0.000 1.174 194 A HN 2.123 nan 8.150 nan 0.000 0.525 195 G N 0.121 108.908 108.800 -0.022 0.000 2.553 195 G HA2 0.416 4.375 3.960 -0.000 0.000 0.278 195 G HA3 0.416 4.375 3.960 -0.000 0.000 0.278 195 G C -1.040 173.887 174.900 0.045 0.000 1.349 195 G CA -0.830 44.270 45.100 -0.000 0.000 1.037 195 G HN 0.083 nan 8.290 nan 0.000 0.508 196 P HA -0.091 nan 4.420 nan 0.000 0.216 196 P C 1.983 179.314 177.300 0.053 0.000 1.150 196 P CA 0.675 63.819 63.100 0.073 0.000 0.837 196 P CB 0.007 31.752 31.700 0.076 0.000 0.786 197 V N 0.187 120.136 119.914 0.058 0.000 2.379 197 V HA -0.100 4.020 4.120 -0.000 0.000 0.245 197 V C 2.746 178.846 176.094 0.010 0.000 1.044 197 V CA 2.359 64.688 62.300 0.048 0.000 1.036 197 V CB -1.826 30.037 31.823 0.068 0.000 0.664 197 V HN 0.157 nan 8.190 nan 0.000 0.453 198 G N -0.165 108.626 108.800 -0.015 0.000 2.418 198 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 198 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 198 G C 1.583 176.416 174.900 -0.113 0.000 1.158 198 G CA 0.827 45.882 45.100 -0.076 0.000 0.771 198 G HN 0.465 nan 8.290 nan 0.000 0.545 199 L N 0.605 121.797 121.223 -0.052 0.000 2.093 199 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 199 L C 3.353 180.202 176.870 -0.034 0.000 1.085 199 L CA 0.937 55.753 54.840 -0.040 0.000 0.755 199 L CB -0.313 41.803 42.059 0.096 0.000 0.904 199 L HN 0.298 nan 8.230 nan 0.000 0.435 200 A N -0.056 122.766 122.820 0.003 0.000 1.930 200 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 200 A C 2.530 180.110 177.584 -0.006 0.000 1.175 200 A CA 1.466 53.519 52.037 0.028 0.000 0.627 200 A CB -0.568 18.463 19.000 0.051 0.000 0.815 200 A HN 0.375 nan 8.150 nan 0.000 0.443 201 A N -0.048 122.741 122.820 -0.053 0.000 1.933 201 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 201 A C 2.473 179.958 177.584 -0.167 0.000 1.175 201 A CA 1.942 53.925 52.037 -0.091 0.000 0.628 201 A CB -0.910 18.026 19.000 -0.107 0.000 0.814 201 A HN 0.974 nan 8.150 nan 0.000 0.444 202 A N -0.115 122.523 122.820 -0.303 0.000 1.898 202 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 202 A C 2.498 179.903 177.584 -0.299 0.000 1.181 202 A CA 1.974 53.666 52.037 -0.575 0.000 0.620 202 A CB -0.998 17.205 19.000 -1.329 0.000 0.819 202 A HN 1.037 nan 8.150 nan 0.000 0.442 203 A N -0.637 122.155 122.820 -0.046 0.000 1.933 203 A HA -0.057 4.262 4.320 -0.000 0.000 0.218 203 A C 2.423 180.085 177.584 0.129 0.000 1.175 203 A CA 2.041 54.207 52.037 0.215 0.000 0.628 203 A CB -0.763 18.360 19.000 0.205 0.000 0.814 203 A HN 0.440 nan 8.150 nan 0.000 0.444 204 S N -0.271 115.472 115.700 0.072 0.000 2.383 204 S HA 0.019 4.489 4.470 -0.000 0.000 0.227 204 S C 2.299 176.918 174.600 0.032 0.000 1.026 204 S CA 1.023 59.286 58.200 0.105 0.000 0.981 204 S CB -0.392 62.872 63.200 0.107 0.000 0.818 204 S HN 0.785 nan 8.310 nan 0.000 0.472 205 A N 1.829 124.628 122.820 -0.034 0.000 1.902 205 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 205 A C 2.058 179.653 177.584 0.019 0.000 1.181 205 A CA 1.697 53.704 52.037 -0.051 0.000 0.623 205 A CB -0.531 18.418 19.000 -0.085 0.000 0.818 205 A HN 0.450 nan 8.150 nan 0.000 0.443 206 R N -0.809 119.744 120.500 0.087 0.000 2.081 206 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 206 R C 2.024 178.378 176.300 0.089 0.000 1.131 206 R CA 1.645 57.821 56.100 0.126 0.000 0.960 206 R CB -0.417 30.024 30.300 0.236 0.000 0.856 206 R HN 0.428 nan 8.270 nan 0.000 0.436 207 L N 0.949 122.231 121.223 0.098 0.000 2.131 207 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 207 L C 1.756 178.677 176.870 0.083 0.000 1.092 207 L CA 1.609 56.506 54.840 0.094 0.000 0.759 207 L CB -0.239 41.895 42.059 0.124 0.000 0.903 207 L HN 0.250 nan 8.230 nan 0.000 0.435 208 L N -0.444 120.819 121.223 0.067 0.000 2.465 208 L HA 0.102 4.441 4.340 -0.000 0.000 0.224 208 L C 1.575 178.453 176.870 0.014 0.000 1.145 208 L CA 0.794 55.651 54.840 0.029 0.000 0.834 208 L CB -0.531 41.497 42.059 -0.051 0.000 0.944 208 L HN 0.599 nan 8.230 nan 0.000 0.451 209 G N -1.022 107.791 108.800 0.023 0.000 2.168 209 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.197 209 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.197 209 G C 0.402 175.310 174.900 0.013 0.000 0.997 209 G CA -0.236 44.874 45.100 0.017 0.000 0.658 209 G HN 0.468 nan 8.290 nan 0.000 0.513 210 A N 0.269 123.097 122.820 0.013 0.000 2.561 210 A HA 0.644 4.964 4.320 -0.000 0.000 0.234 210 A C 1.846 179.445 177.584 0.026 0.000 1.055 210 A CA 1.218 53.262 52.037 0.012 0.000 0.756 210 A CB 0.250 19.257 19.000 0.012 0.000 0.986 210 A HN 1.851 nan 8.150 nan 0.000 0.505 211 A N 2.027 124.859 122.820 0.019 0.000 1.898 211 A HA 0.325 4.645 4.320 -0.000 0.000 0.216 211 A C 1.038 178.645 177.584 0.037 0.000 1.181 211 A CA 1.964 54.014 52.037 0.023 0.000 0.620 211 A CB -0.317 18.692 19.000 0.015 0.000 0.819 211 A HN 2.009 nan 8.150 nan 0.000 0.442 212 V N -0.880 119.062 119.914 0.046 0.000 3.000 212 V HA 0.504 4.624 4.120 -0.000 0.000 0.300 212 V C -1.925 174.213 176.094 0.074 0.000 1.251 212 V CA -0.699 61.642 62.300 0.069 0.000 0.972 212 V CB 2.214 34.071 31.823 0.055 0.000 1.065 212 V HN 0.144 nan 8.190 nan 0.000 0.431 213 V N 7.305 127.288 119.914 0.115 0.000 2.448 213 V HA 0.593 4.713 4.120 -0.000 0.000 0.295 213 V C -0.201 175.944 176.094 0.084 0.000 1.025 213 V CA -0.470 61.865 62.300 0.058 0.000 0.859 213 V CB 1.707 33.508 31.823 -0.037 0.000 0.988 213 V HN 0.722 nan 8.190 nan 0.000 0.431 214 I N 4.769 125.382 120.570 0.072 0.000 2.339 214 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 214 I C -0.564 175.580 176.117 0.046 0.000 0.994 214 I CA -0.718 60.659 61.300 0.128 0.000 1.191 214 I CB 1.853 39.990 38.000 0.228 0.000 1.343 214 I HN 0.280 nan 8.210 nan 0.000 0.458 215 V N 5.468 125.385 119.914 0.005 0.000 2.370 215 V HA 0.592 4.712 4.120 -0.000 0.000 0.283 215 V C 0.596 176.685 176.094 -0.008 0.000 1.023 215 V CA -0.472 61.758 62.300 -0.117 0.000 0.857 215 V CB 1.442 33.191 31.823 -0.125 0.000 0.985 215 V HN 0.885 nan 8.190 nan 0.000 0.443 216 G N 2.634 111.396 108.800 -0.064 0.000 2.400 216 G HA2 0.673 4.632 3.960 -0.000 0.000 0.333 216 G HA3 0.673 4.632 3.960 -0.000 0.000 0.333 216 G C -1.297 173.616 174.900 0.022 0.000 1.143 216 G CA -0.108 45.058 45.100 0.110 0.000 0.914 216 G HN 0.626 nan 8.290 nan 0.000 0.480 217 D N 0.356 120.774 120.400 0.030 0.000 2.725 217 D HA 0.143 4.783 4.640 -0.000 0.000 0.292 217 D C 0.286 176.589 176.300 0.005 0.000 1.288 217 D CA -0.543 53.464 54.000 0.011 0.000 0.784 217 D CB 1.761 42.560 40.800 -0.001 0.000 1.308 217 D HN 0.144 nan 8.370 nan 0.000 0.429 218 L N 0.586 121.810 121.223 0.002 0.000 2.556 218 L HA 0.234 4.574 4.340 -0.000 0.000 0.226 218 L C 1.034 177.900 176.870 -0.007 0.000 1.089 218 L CA -0.054 54.784 54.840 -0.003 0.000 0.864 218 L CB -0.104 41.955 42.059 -0.000 0.000 1.067 218 L HN 0.212 nan 8.230 nan 0.000 0.477 219 N N 1.896 120.589 118.700 -0.012 0.000 2.411 219 N HA 0.092 4.832 4.740 -0.000 0.000 0.259 219 N C -1.778 173.733 175.510 0.001 0.000 1.103 219 N CA -1.703 51.338 53.050 -0.015 0.000 0.954 219 N CB 1.458 39.925 38.487 -0.032 0.000 1.085 219 N HN -0.074 nan 8.380 nan 0.000 0.485 220 P HA -0.010 nan 4.420 nan 0.000 0.225 220 P C 0.727 178.043 177.300 0.026 0.000 1.156 220 P CA 0.573 63.684 63.100 0.017 0.000 0.787 220 P CB 0.293 32.002 31.700 0.015 0.000 0.802 221 A N 0.830 123.663 122.820 0.022 0.000 1.929 221 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 221 A C 2.391 180.010 177.584 0.057 0.000 1.176 221 A CA 0.962 53.018 52.037 0.033 0.000 0.628 221 A CB -0.922 18.087 19.000 0.016 0.000 0.816 221 A HN 0.057 nan 8.150 nan 0.000 0.444 222 R N -0.526 119.998 120.500 0.039 0.000 2.115 222 R HA 0.085 4.425 4.340 -0.000 0.000 0.226 222 R C 1.933 178.292 176.300 0.098 0.000 1.100 222 R CA 1.078 57.216 56.100 0.064 0.000 0.980 222 R CB -0.404 29.905 30.300 0.016 0.000 0.875 222 R HN 0.475 nan 8.270 nan 0.000 0.445 223 L N 0.095 121.357 121.223 0.064 0.000 2.093 223 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 223 L C 2.653 179.566 176.870 0.073 0.000 1.085 223 L CA 1.145 56.023 54.840 0.064 0.000 0.755 223 L CB -0.558 41.526 42.059 0.043 0.000 0.904 223 L HN 0.224 nan 8.230 nan 0.000 0.435 224 A N -0.971 121.892 122.820 0.070 0.000 1.902 224 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 224 A C 2.287 179.911 177.584 0.067 0.000 1.181 224 A CA 1.586 53.658 52.037 0.058 0.000 0.623 224 A CB -0.937 18.096 19.000 0.054 0.000 0.818 224 A HN 0.482 nan 8.150 nan 0.000 0.443 225 H N -0.034 119.052 119.070 0.026 0.000 2.319 225 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 225 H C 2.345 177.713 175.328 0.065 0.000 1.092 225 H CA 1.821 57.888 56.048 0.032 0.000 1.302 225 H CB -0.130 29.648 29.762 0.028 0.000 1.373 225 H HN 0.428 nan 8.280 nan 0.000 0.497 226 A N 1.098 123.977 122.820 0.099 0.000 1.902 226 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 226 A C 2.475 180.121 177.584 0.103 0.000 1.181 226 A CA 1.795 53.934 52.037 0.169 0.000 0.623 226 A CB -0.542 18.574 19.000 0.194 0.000 0.818 226 A HN 0.446 nan 8.150 nan 0.000 0.443 227 K N -0.437 119.989 120.400 0.044 0.000 2.057 227 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 227 K C 2.068 178.620 176.600 -0.079 0.000 1.049 227 K CA 1.145 57.434 56.287 0.003 0.000 0.931 227 K CB -0.296 32.210 32.500 0.011 0.000 0.714 227 K HN 0.385 nan 8.250 nan 0.000 0.440 228 A N 0.547 123.298 122.820 -0.114 0.000 2.015 228 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 228 A C 1.697 179.145 177.584 -0.225 0.000 1.163 228 A CA 1.024 52.970 52.037 -0.152 0.000 0.646 228 A CB -0.179 18.736 19.000 -0.143 0.000 0.806 228 A HN 0.316 nan 8.150 nan 0.000 0.448 229 Q N -1.259 118.358 119.800 -0.306 0.000 2.444 229 Q HA 0.156 4.496 4.340 -0.000 0.000 0.206 229 Q C 1.148 176.782 176.000 -0.610 0.000 0.948 229 Q CA 0.761 56.328 55.803 -0.394 0.000 0.946 229 Q CB 0.102 28.643 28.738 -0.328 0.000 1.027 229 Q HN 0.965 nan 8.270 nan 0.000 0.513 230 G N 0.219 108.740 108.800 -0.465 0.000 2.159 230 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.227 230 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.227 230 G C -0.077 174.559 174.900 -0.440 0.000 0.986 230 G CA -0.294 44.545 45.100 -0.436 0.000 0.651 230 G HN 0.292 nan 8.290 nan 0.000 0.523 231 F N 0.928 120.856 119.950 -0.038 0.000 2.380 231 F HA 0.649 5.176 4.527 -0.000 0.000 0.321 231 F C 0.940 176.732 175.800 -0.012 0.000 1.103 231 F CA -1.110 56.877 58.000 -0.022 0.000 1.067 231 F CB 0.714 39.701 39.000 -0.022 0.000 1.265 231 F HN -0.121 nan 8.300 nan 0.000 0.517 232 E N 1.791 122.119 120.200 0.215 0.000 2.314 232 E HA 0.451 4.801 4.350 -0.000 0.000 0.262 232 E C -0.412 176.263 176.600 0.125 0.000 1.093 232 E CA -0.389 56.086 56.400 0.125 0.000 0.908 232 E CB 1.758 31.515 29.700 0.096 0.000 1.091 232 E HN 0.552 nan 8.360 nan 0.000 0.425 233 I N -2.994 117.630 120.570 0.090 0.000 2.934 233 I HA 0.814 4.984 4.170 -0.000 0.000 0.306 233 I C -1.013 175.149 176.117 0.076 0.000 1.110 233 I CA -1.305 60.046 61.300 0.086 0.000 1.019 233 I CB 2.375 40.416 38.000 0.068 0.000 1.227 233 I HN 0.368 nan 8.210 nan 0.000 0.434 234 A N 2.421 125.297 122.820 0.092 0.000 2.374 234 A HA 0.543 4.863 4.320 -0.000 0.000 0.305 234 A C -1.530 176.074 177.584 0.033 0.000 1.053 234 A CA -0.420 51.652 52.037 0.058 0.000 0.726 234 A CB 1.341 20.384 19.000 0.073 0.000 1.229 234 A HN 0.764 nan 8.150 nan 0.000 0.431 235 D N 3.103 123.501 120.400 -0.003 0.000 2.412 235 D HA 0.267 4.907 4.640 -0.000 0.000 0.224 235 D C 0.469 176.739 176.300 -0.049 0.000 1.093 235 D CA -0.433 53.560 54.000 -0.012 0.000 0.850 235 D CB 0.991 41.790 40.800 -0.001 0.000 1.046 235 D HN 0.258 nan 8.370 nan 0.000 0.507 236 L N 3.097 124.271 121.223 -0.082 0.000 2.552 236 L HA -0.052 4.288 4.340 -0.000 0.000 0.227 236 L C 2.110 178.945 176.870 -0.058 0.000 1.146 236 L CA 0.748 55.480 54.840 -0.179 0.000 0.858 236 L CB -1.307 40.564 42.059 -0.314 0.000 0.969 236 L HN 0.423 nan 8.230 nan 0.000 0.451 237 S N -1.725 113.969 115.700 -0.011 0.000 2.558 237 S HA 0.095 4.565 4.470 -0.000 0.000 0.217 237 S C 0.905 175.541 174.600 0.060 0.000 0.975 237 S CA -0.277 57.938 58.200 0.026 0.000 0.912 237 S CB -0.156 63.056 63.200 0.020 0.000 0.776 237 S HN 0.243 nan 8.310 nan 0.000 0.526 238 L N 1.827 123.069 121.223 0.031 0.000 2.453 238 L HA 0.286 4.626 4.340 -0.000 0.000 0.261 238 L C 1.130 178.024 176.870 0.041 0.000 1.179 238 L CA -0.510 54.351 54.840 0.034 0.000 0.813 238 L CB 0.324 42.384 42.059 0.001 0.000 1.110 238 L HN 0.065 nan 8.230 nan 0.000 0.466 239 D N -0.345 120.079 120.400 0.041 0.000 2.317 239 D HA -0.038 4.602 4.640 -0.000 0.000 0.211 239 D C 0.418 176.724 176.300 0.011 0.000 0.966 239 D CA 0.598 54.623 54.000 0.043 0.000 0.876 239 D CB 0.094 40.919 40.800 0.041 0.000 0.927 239 D HN 0.531 nan 8.370 nan 0.000 0.519 240 T N 3.605 118.150 114.554 -0.016 0.000 2.829 240 T HA 0.121 4.471 4.350 -0.000 0.000 0.293 240 T C -2.313 172.338 174.700 -0.080 0.000 0.970 240 T CA -1.018 61.050 62.100 -0.054 0.000 1.168 240 T CB 1.012 69.842 68.868 -0.063 0.000 0.911 240 T HN -0.025 nan 8.240 nan 0.000 0.535 241 P HA 0.037 nan 4.420 nan 0.000 0.267 241 P C 0.995 178.174 177.300 -0.201 0.000 1.200 241 P CA -0.499 62.525 63.100 -0.127 0.000 0.772 241 P CB 0.459 32.032 31.700 -0.210 0.000 0.855 242 L N 3.652 124.810 121.223 -0.109 0.000 2.042 242 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 242 L C 2.381 179.150 176.870 -0.168 0.000 1.076 242 L CA 1.893 56.637 54.840 -0.160 0.000 0.749 242 L CB -1.413 40.549 42.059 -0.163 0.000 0.893 242 L HN 0.547 nan 8.230 nan 0.000 0.432 243 H N -1.119 117.901 119.070 -0.084 0.000 2.421 243 H HA -0.137 4.419 4.556 -0.000 0.000 0.298 243 H C 1.662 176.958 175.328 -0.052 0.000 1.087 243 H CA 1.680 57.685 56.048 -0.072 0.000 1.330 243 H CB -0.417 29.322 29.762 -0.038 0.000 1.388 243 H HN 0.563 nan 8.280 nan 0.000 0.526 244 E N 0.849 120.670 120.200 -0.631 0.000 2.107 244 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 244 E C 2.447 178.946 176.600 -0.168 0.000 0.982 244 E CA 0.679 56.876 56.400 -0.340 0.000 0.809 244 E CB 0.082 29.566 29.700 -0.361 0.000 0.756 244 E HN 0.663 nan 8.360 nan 0.000 0.459 245 Q N 0.369 120.071 119.800 -0.164 0.000 2.119 245 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 245 Q C 2.256 178.214 176.000 -0.070 0.000 0.972 245 Q CA 0.954 56.698 55.803 -0.098 0.000 0.847 245 Q CB -0.045 28.638 28.738 -0.093 0.000 0.903 245 Q HN 0.346 nan 8.270 nan 0.000 0.433 246 I N 0.714 121.232 120.570 -0.087 0.000 2.202 246 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 246 I C 2.431 178.534 176.117 -0.022 0.000 1.091 246 I CA 0.921 62.189 61.300 -0.053 0.000 1.368 246 I CB -0.390 37.563 38.000 -0.077 0.000 1.058 246 I HN 0.138 nan 8.210 nan 0.000 0.410 247 A N 0.746 123.555 122.820 -0.018 0.000 1.972 247 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 247 A C 2.507 180.087 177.584 -0.007 0.000 1.169 247 A CA 1.757 53.794 52.037 0.001 0.000 0.635 247 A CB -0.721 18.291 19.000 0.019 0.000 0.810 247 A HN 0.441 nan 8.150 nan 0.000 0.446 248 A N -0.597 122.211 122.820 -0.020 0.000 1.969 248 A HA 0.062 4.381 4.320 -0.000 0.000 0.218 248 A C 2.089 179.670 177.584 -0.006 0.000 1.169 248 A CA 1.408 53.436 52.037 -0.015 0.000 0.635 248 A CB -0.404 18.581 19.000 -0.024 0.000 0.810 248 A HN 0.476 nan 8.150 nan 0.000 0.445 249 L N -1.442 119.779 121.223 -0.003 0.000 2.202 249 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 249 L C 2.023 178.899 176.870 0.010 0.000 1.083 249 L CA 0.619 55.463 54.840 0.007 0.000 0.790 249 L CB -0.132 41.938 42.059 0.017 0.000 0.942 249 L HN 0.302 nan 8.230 nan 0.000 0.452 250 L N -1.601 119.627 121.223 0.009 0.000 2.609 250 L HA 0.350 4.690 4.340 -0.000 0.000 0.230 250 L C 1.469 178.345 176.870 0.009 0.000 1.087 250 L CA 0.647 55.494 54.840 0.011 0.000 0.874 250 L CB 0.222 42.290 42.059 0.014 0.000 1.114 250 L HN 0.397 nan 8.230 nan 0.000 0.488 251 G N 1.229 110.033 108.800 0.008 0.000 2.175 251 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.244 251 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.244 251 G C 0.090 174.997 174.900 0.011 0.000 0.982 251 G CA 0.348 45.453 45.100 0.008 0.000 0.641 251 G HN 0.537 nan 8.290 nan 0.000 0.527 252 E N -0.690 119.518 120.200 0.014 0.000 2.390 252 E HA 0.623 4.973 4.350 -0.000 0.000 0.277 252 E C -2.806 173.809 176.600 0.025 0.000 0.939 252 E CA -1.974 54.437 56.400 0.018 0.000 0.769 252 E CB 2.544 32.252 29.700 0.013 0.000 1.251 252 E HN 0.022 nan 8.360 nan 0.000 0.450 253 P HA 0.154 nan 4.420 nan 0.000 0.255 253 P C -0.834 176.489 177.300 0.038 0.000 1.427 253 P CA 0.249 63.388 63.100 0.066 0.000 0.863 253 P CB 0.261 32.036 31.700 0.125 0.000 1.444 254 E N -0.723 119.488 120.200 0.018 0.000 2.393 254 E HA 0.427 4.777 4.350 -0.000 0.000 0.273 254 E C -0.683 175.923 176.600 0.010 0.000 0.918 254 E CA -1.187 55.220 56.400 0.011 0.000 0.773 254 E CB 2.805 32.515 29.700 0.017 0.000 1.275 254 E HN -0.193 nan 8.360 nan 0.000 0.451 255 V N -1.595 118.326 119.914 0.011 0.000 3.019 255 V HA 0.396 4.515 4.120 -0.000 0.000 0.317 255 V C 0.195 176.291 176.094 0.005 0.000 1.094 255 V CA -0.634 61.677 62.300 0.018 0.000 1.000 255 V CB 1.707 33.559 31.823 0.048 0.000 1.060 255 V HN 0.616 nan 8.190 nan 0.000 0.443 256 D N 0.099 120.498 120.400 -0.002 0.000 2.149 256 D HA 0.070 4.710 4.640 -0.000 0.000 0.201 256 D C 0.381 176.656 176.300 -0.040 0.000 0.972 256 D CA 1.383 55.372 54.000 -0.018 0.000 0.835 256 D CB 0.108 40.895 40.800 -0.021 0.000 0.966 256 D HN 0.718 nan 8.370 nan 0.000 0.476 257 C N 0.045 119.321 119.300 -0.039 0.000 2.797 257 C HA 0.871 5.331 4.460 -0.000 0.000 0.306 257 C C -0.259 174.707 174.990 -0.041 0.000 1.207 257 C CA -1.139 57.839 59.018 -0.066 0.000 1.507 257 C CB 1.710 29.404 27.740 -0.076 0.000 2.028 257 C HN 0.255 nan 8.230 nan 0.000 0.475 258 A N 1.546 124.328 122.820 -0.063 0.000 2.475 258 A HA 0.911 5.231 4.320 -0.000 0.000 0.301 258 A C -1.459 176.096 177.584 -0.047 0.000 1.059 258 A CA -0.375 51.655 52.037 -0.011 0.000 0.710 258 A CB 1.253 20.280 19.000 0.045 0.000 1.288 258 A HN 0.790 nan 8.150 nan 0.000 0.408 259 V N 1.889 121.765 119.914 -0.063 0.000 2.588 259 V HA 0.392 4.512 4.120 -0.000 0.000 0.304 259 V C -1.033 175.042 176.094 -0.032 0.000 1.042 259 V CA -0.569 61.696 62.300 -0.059 0.000 0.877 259 V CB 1.952 33.714 31.823 -0.102 0.000 0.996 259 V HN 0.935 nan 8.190 nan 0.000 0.425 260 D N 4.160 124.590 120.400 0.050 0.000 2.428 260 D HA 0.479 5.119 4.640 -0.000 0.000 0.221 260 D C 0.329 176.686 176.300 0.095 0.000 1.123 260 D CA -0.266 53.797 54.000 0.106 0.000 0.869 260 D CB 1.657 42.588 40.800 0.218 0.000 1.032 260 D HN 0.657 nan 8.370 nan 0.000 0.506 261 A N 3.484 126.324 122.820 0.034 0.000 2.827 261 A HA 0.382 4.702 4.320 -0.000 0.000 0.300 261 A C 0.739 178.344 177.584 0.035 0.000 1.237 261 A CA -0.326 51.732 52.037 0.034 0.000 0.964 261 A CB 0.175 19.166 19.000 -0.015 0.000 1.143 261 A HN 0.423 nan 8.150 nan 0.000 0.554 262 V N -0.921 119.030 119.914 0.061 0.000 3.097 262 V HA 0.545 4.665 4.120 -0.000 0.000 0.223 262 V C 1.520 177.616 176.094 0.004 0.000 1.199 262 V CA 0.906 63.228 62.300 0.037 0.000 1.260 262 V CB -0.872 30.990 31.823 0.065 0.000 1.155 262 V HN 1.208 nan 8.190 nan 0.000 0.509 263 G N 0.988 109.759 108.800 -0.048 0.000 2.615 263 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 263 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 263 G C 0.214 174.853 174.900 -0.435 0.000 1.339 263 G CA 0.201 45.011 45.100 -0.482 0.000 0.884 263 G HN 0.963 nan 8.290 nan 0.000 0.559 264 F N -0.278 119.262 119.950 -0.683 0.000 2.699 264 F HA 0.404 4.931 4.527 -0.000 0.000 0.298 264 F C 1.532 177.278 175.800 -0.090 0.000 1.154 264 F CA 1.357 59.164 58.000 -0.321 0.000 1.457 264 F CB 0.049 38.875 39.000 -0.290 0.000 1.106 264 F HN 0.409 nan 8.300 nan 0.000 0.585 265 E N 1.445 121.345 120.200 -0.500 0.000 2.437 265 E HA 0.327 4.677 4.350 -0.000 0.000 0.195 265 E C 0.703 177.243 176.600 -0.101 0.000 1.029 265 E CA -0.298 55.929 56.400 -0.288 0.000 0.948 265 E CB 0.310 29.819 29.700 -0.318 0.000 1.082 265 E HN 0.423 nan 8.360 nan 0.000 0.456 266 A N 1.863 124.665 122.820 -0.030 0.000 2.561 266 A HA 0.038 4.357 4.320 -0.000 0.000 0.234 266 A C 0.441 178.048 177.584 0.039 0.000 1.055 266 A CA 0.176 52.233 52.037 0.034 0.000 0.756 266 A CB 0.357 19.418 19.000 0.101 0.000 0.986 266 A HN 0.093 nan 8.150 nan 0.000 0.505 267 R N 1.177 121.707 120.500 0.050 0.000 2.549 267 R HA 0.480 4.820 4.340 -0.000 0.000 0.267 267 R C 0.936 177.281 176.300 0.075 0.000 1.045 267 R CA 0.191 56.323 56.100 0.054 0.000 1.115 267 R CB 0.717 31.042 30.300 0.041 0.000 1.121 267 R HN 0.866 nan 8.270 nan 0.000 0.543 268 G N -0.137 108.702 108.800 0.064 0.000 2.611 268 G HA2 0.150 4.110 3.960 -0.000 0.000 0.273 268 G HA3 0.150 4.110 3.960 -0.000 0.000 0.273 268 G C -0.524 174.476 174.900 0.167 0.000 1.305 268 G CA -0.323 44.797 45.100 0.034 0.000 1.010 268 G HN 0.555 nan 8.290 nan 0.000 0.509 269 H N -1.512 117.592 119.070 0.056 0.000 2.573 269 H HA 0.557 5.113 4.556 -0.000 0.000 0.351 269 H C 0.538 175.894 175.328 0.046 0.000 1.163 269 H CA -0.248 55.829 56.048 0.049 0.000 1.205 269 H CB 1.826 31.622 29.762 0.057 0.000 1.605 269 H HN 1.120 nan 8.280 nan 0.000 0.525 270 G N 0.146 109.045 108.800 0.165 0.000 2.612 270 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.686 270 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.686 270 G C 0.296 175.257 174.900 0.102 0.000 1.274 270 G CA -0.074 45.099 45.100 0.121 0.000 0.849 270 G HN 0.844 nan 8.290 nan 0.000 0.595 271 H N 0.404 119.494 119.070 0.034 0.000 2.289 271 H HA -0.116 4.439 4.556 -0.000 0.000 0.296 271 H C 2.238 177.576 175.328 0.016 0.000 1.091 271 H CA 2.443 58.502 56.048 0.019 0.000 1.274 271 H CB 0.295 30.066 29.762 0.016 0.000 1.364 271 H HN 0.561 nan 8.280 nan 0.000 0.490 272 E N -0.320 119.877 120.200 -0.004 0.000 2.060 272 E HA -0.038 4.312 4.350 -0.000 0.000 0.189 272 E C 2.533 179.133 176.600 0.001 0.000 0.974 272 E CA 0.688 57.070 56.400 -0.030 0.000 0.808 272 E CB -0.791 28.970 29.700 0.101 0.000 0.768 272 E HN 0.595 nan 8.360 nan 0.000 0.453 273 G N 1.916 110.758 108.800 0.070 0.000 2.513 273 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 273 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 273 G C 1.750 176.672 174.900 0.037 0.000 1.160 273 G CA 1.790 46.951 45.100 0.101 0.000 0.767 273 G HN 0.393 nan 8.290 nan 0.000 0.571 274 A N 0.122 122.939 122.820 -0.006 0.000 2.084 274 A HA -0.068 4.252 4.320 -0.000 0.000 0.221 274 A C 2.221 179.726 177.584 -0.133 0.000 1.161 274 A CA 2.134 54.151 52.037 -0.033 0.000 0.653 274 A CB -0.354 18.618 19.000 -0.047 0.000 0.802 274 A HN 0.433 nan 8.150 nan 0.000 0.457 275 K N -1.168 119.059 120.400 -0.288 0.000 2.228 275 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 275 K C -0.117 176.148 176.600 -0.558 0.000 1.051 275 K CA 0.531 56.533 56.287 -0.475 0.000 0.960 275 K CB 0.013 32.078 32.500 -0.725 0.000 0.743 275 K HN 0.659 nan 8.250 nan 0.000 0.458 276 H N -0.041 119.020 119.070 -0.015 0.000 2.621 276 H HA 0.171 4.727 4.556 -0.000 0.000 0.360 276 H C -0.891 174.439 175.328 0.003 0.000 1.163 276 H CA -0.695 55.350 56.048 -0.005 0.000 1.194 276 H CB 1.390 31.152 29.762 -0.001 0.000 1.649 276 H HN 0.061 nan 8.280 nan 0.000 0.532 277 E N 0.932 121.212 120.200 0.133 0.000 2.338 277 E HA 0.450 4.800 4.350 -0.000 0.000 0.272 277 E C -0.963 175.687 176.600 0.083 0.000 1.029 277 E CA -0.558 55.888 56.400 0.077 0.000 0.872 277 E CB 0.505 30.239 29.700 0.056 0.000 1.015 277 E HN 0.720 nan 8.360 nan 0.000 0.417 278 A N 5.984 128.844 122.820 0.067 0.000 2.872 278 A HA 0.284 4.604 4.320 -0.000 0.000 0.305 278 A C -2.161 175.467 177.584 0.074 0.000 1.171 278 A CA -1.011 51.062 52.037 0.060 0.000 0.782 278 A CB 0.925 19.950 19.000 0.042 0.000 1.329 278 A HN 0.562 nan 8.150 nan 0.000 0.432 279 P HA -0.130 nan 4.420 nan 0.000 0.221 279 P C 1.145 178.568 177.300 0.206 0.000 1.145 279 P CA 1.730 64.929 63.100 0.166 0.000 0.795 279 P CB 0.312 32.132 31.700 0.201 0.000 0.775 280 A N -1.017 121.881 122.820 0.130 0.000 2.275 280 A HA 0.098 4.418 4.320 -0.000 0.000 0.212 280 A C 2.008 179.642 177.584 0.083 0.000 1.201 280 A CA 0.635 52.736 52.037 0.107 0.000 0.843 280 A CB -1.241 17.796 19.000 0.061 0.000 0.873 280 A HN 0.094 nan 8.150 nan 0.000 0.492 281 T N -0.032 114.553 114.554 0.051 0.000 2.665 281 T HA -0.175 4.174 4.350 -0.000 0.000 0.268 281 T C 1.872 176.581 174.700 0.015 0.000 1.035 281 T CA 1.982 64.056 62.100 -0.043 0.000 1.151 281 T CB -0.336 68.447 68.868 -0.142 0.000 0.862 281 T HN 0.185 nan 8.240 nan 0.000 0.438 282 V N 1.287 121.280 119.914 0.131 0.000 2.307 282 V HA -0.088 4.032 4.120 -0.000 0.000 0.245 282 V C 2.507 178.723 176.094 0.203 0.000 1.045 282 V CA 1.379 63.806 62.300 0.211 0.000 1.024 282 V CB -0.716 31.257 31.823 0.250 0.000 0.651 282 V HN 0.422 nan 8.190 nan 0.000 0.449 283 L N 0.322 121.658 121.223 0.188 0.000 2.013 283 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 283 L C 2.504 179.485 176.870 0.184 0.000 1.073 283 L CA 1.760 56.708 54.840 0.180 0.000 0.753 283 L CB -0.879 41.239 42.059 0.098 0.000 0.890 283 L HN 0.377 nan 8.230 nan 0.000 0.432 284 N N -0.169 118.613 118.700 0.136 0.000 2.120 284 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 284 N C 2.122 177.709 175.510 0.128 0.000 1.024 284 N CA 1.804 54.927 53.050 0.122 0.000 0.852 284 N CB -0.462 38.070 38.487 0.074 0.000 1.003 284 N HN 0.422 nan 8.380 nan 0.000 0.424 285 S N 0.801 116.581 115.700 0.132 0.000 2.383 285 S HA 0.005 4.474 4.470 -0.000 0.000 0.227 285 S C 2.082 176.775 174.600 0.155 0.000 1.026 285 S CA 0.563 58.862 58.200 0.165 0.000 0.981 285 S CB -0.632 62.741 63.200 0.288 0.000 0.818 285 S HN 0.236 nan 8.310 nan 0.000 0.472 286 L N 0.153 121.480 121.223 0.175 0.000 2.141 286 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 286 L C 2.806 179.713 176.870 0.061 0.000 1.094 286 L CA 1.188 56.105 54.840 0.130 0.000 0.763 286 L CB -0.630 41.506 42.059 0.129 0.000 0.908 286 L HN 0.355 nan 8.230 nan 0.000 0.437 287 M N -0.672 119.012 119.600 0.141 0.000 2.229 287 M HA -0.208 4.272 4.480 -0.000 0.000 0.264 287 M C 2.297 178.731 176.300 0.222 0.000 1.063 287 M CA 1.493 56.936 55.300 0.238 0.000 1.114 287 M CB -0.200 32.588 32.600 0.313 0.000 1.387 287 M HN 0.176 nan 8.290 nan 0.000 0.420 288 Q N 0.698 120.578 119.800 0.132 0.000 2.079 288 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 288 Q C 1.678 177.715 176.000 0.060 0.000 0.974 288 Q CA 1.809 57.660 55.803 0.081 0.000 0.840 288 Q CB -0.054 28.722 28.738 0.063 0.000 0.898 288 Q HN 0.511 nan 8.270 nan 0.000 0.430 289 V N -2.959 116.983 119.914 0.047 0.000 3.650 289 V HA 0.304 4.424 4.120 -0.000 0.000 0.271 289 V C 0.442 176.544 176.094 0.013 0.000 1.281 289 V CA 0.243 62.547 62.300 0.008 0.000 1.120 289 V CB 0.100 31.874 31.823 -0.082 0.000 0.856 289 V HN 0.073 nan 8.190 nan 0.000 0.443 290 T N 3.752 118.315 114.554 0.014 0.000 2.817 290 T HA 0.442 4.792 4.350 -0.000 0.000 0.293 290 T C 0.330 175.093 174.700 0.105 0.000 0.964 290 T CA -0.375 61.699 62.100 -0.044 0.000 1.085 290 T CB 1.016 69.678 68.868 -0.342 0.000 0.921 290 T HN 0.808 nan 8.240 nan 0.000 0.502 291 R N 1.733 122.274 120.500 0.068 0.000 2.774 291 R HA 0.396 4.736 4.340 -0.000 0.000 0.269 291 R C 0.228 176.619 176.300 0.152 0.000 1.068 291 R CA -0.929 55.221 56.100 0.085 0.000 1.180 291 R CB 0.010 30.327 30.300 0.029 0.000 1.077 291 R HN 0.437 nan 8.270 nan 0.000 0.513 292 V N -1.015 118.928 119.914 0.048 0.000 2.788 292 V HA 0.294 4.414 4.120 -0.000 0.000 0.307 292 V C 1.164 177.257 176.094 -0.001 0.000 1.069 292 V CA 0.222 62.505 62.300 -0.027 0.000 1.173 292 V CB 0.098 31.874 31.823 -0.078 0.000 0.925 292 V HN 1.305 nan 8.190 nan 0.000 0.492 293 A N 1.868 124.676 122.820 -0.021 0.000 2.979 293 A HA -0.109 4.211 4.320 -0.000 0.000 0.260 293 A C 1.242 178.841 177.584 0.026 0.000 1.282 293 A CA 1.053 53.080 52.037 -0.016 0.000 0.971 293 A CB -2.145 16.830 19.000 -0.042 0.000 1.124 293 A HN 2.514 nan 8.150 nan 0.000 0.826 294 G N -0.907 107.948 108.800 0.091 0.000 2.616 294 G HA2 0.492 4.452 3.960 -0.000 0.000 0.268 294 G HA3 0.492 4.452 3.960 -0.000 0.000 0.268 294 G C -0.124 174.724 174.900 -0.086 0.000 1.213 294 G CA -0.073 45.017 45.100 -0.017 0.000 0.926 294 G HN 0.584 nan 8.290 nan 0.000 0.523 295 K N -0.460 119.859 120.400 -0.136 0.000 2.270 295 K HA 0.491 4.811 4.320 -0.000 0.000 0.255 295 K C -0.900 175.593 176.600 -0.179 0.000 0.936 295 K CA -0.479 55.741 56.287 -0.111 0.000 0.809 295 K CB 2.628 35.082 32.500 -0.077 0.000 1.131 295 K HN 0.271 nan 8.250 nan 0.000 0.427 296 I N 1.858 122.316 120.570 -0.186 0.000 2.355 296 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 296 I C 0.327 176.457 176.117 0.022 0.000 0.999 296 I CA -0.646 60.553 61.300 -0.169 0.000 1.163 296 I CB 1.813 39.607 38.000 -0.344 0.000 1.316 296 I HN 0.670 nan 8.210 nan 0.000 0.454 297 G N 7.132 115.931 108.800 -0.002 0.000 2.325 297 G HA2 0.641 4.601 3.960 -0.000 0.000 0.298 297 G HA3 0.641 4.601 3.960 -0.000 0.000 0.298 297 G C -0.345 174.596 174.900 0.069 0.000 1.134 297 G CA -0.306 44.804 45.100 0.016 0.000 0.876 297 G HN 0.608 nan 8.290 nan 0.000 0.452 298 I N 4.691 125.342 120.570 0.136 0.000 2.697 298 I HA 0.225 4.395 4.170 -0.000 0.000 0.279 298 I C -1.495 174.761 176.117 0.232 0.000 1.171 298 I CA -1.824 59.596 61.300 0.201 0.000 1.135 298 I CB 2.404 40.551 38.000 0.244 0.000 1.445 298 I HN 0.381 nan 8.210 nan 0.000 0.541 299 P HA -0.022 nan 4.420 nan 0.000 0.222 299 P C 0.964 178.397 177.300 0.222 0.000 1.153 299 P CA 0.492 63.730 63.100 0.231 0.000 0.798 299 P CB 0.211 32.029 31.700 0.195 0.000 0.796 300 G N 1.692 110.618 108.800 0.209 0.000 2.321 300 G HA2 0.149 4.109 3.960 -0.000 0.000 0.237 300 G HA3 0.149 4.109 3.960 -0.000 0.000 0.237 300 G C -0.317 174.664 174.900 0.136 0.000 1.282 300 G CA -0.275 44.921 45.100 0.159 0.000 0.886 300 G HN 0.208 nan 8.290 nan 0.000 0.528 301 L N 2.572 123.845 121.223 0.083 0.000 2.410 301 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 301 L C -0.957 175.794 176.870 -0.199 0.000 1.152 301 L CA -0.451 54.432 54.840 0.072 0.000 0.855 301 L CB 0.065 42.237 42.059 0.188 0.000 1.129 301 L HN 0.464 nan 8.230 nan 0.000 0.463 302 Y N 4.240 124.592 120.300 0.085 0.000 2.391 302 Y HA 0.604 5.154 4.550 -0.000 0.000 0.341 302 Y C 0.025 175.792 175.900 -0.221 0.000 0.965 302 Y CA -0.800 57.275 58.100 -0.041 0.000 1.067 302 Y CB 1.930 40.404 38.460 0.023 0.000 1.199 302 Y HN 0.550 nan 8.280 nan 0.000 0.450 303 V N -1.293 118.391 119.914 -0.385 0.000 3.103 303 V HA 0.551 4.670 4.120 -0.000 0.000 0.318 303 V C 0.640 176.612 176.094 -0.204 0.000 1.114 303 V CA -0.307 61.779 62.300 -0.357 0.000 1.020 303 V CB 1.437 32.880 31.823 -0.632 0.000 1.085 303 V HN 0.866 nan 8.190 nan 0.000 0.446 304 T N -2.401 112.070 114.554 -0.137 0.000 3.043 304 T HA 0.237 4.587 4.350 -0.000 0.000 0.263 304 T C 0.440 175.091 174.700 -0.082 0.000 1.094 304 T CA 0.776 62.826 62.100 -0.083 0.000 1.127 304 T CB -0.191 68.647 68.868 -0.049 0.000 0.905 304 T HN 0.788 nan 8.240 nan 0.000 0.490 305 E N 0.881 121.014 120.200 -0.112 0.000 2.287 305 E HA 0.319 4.669 4.350 -0.000 0.000 0.274 305 E C -2.087 174.453 176.600 -0.101 0.000 0.896 305 E CA -0.532 55.822 56.400 -0.076 0.000 0.788 305 E CB 1.810 31.488 29.700 -0.037 0.000 1.244 305 E HN 0.141 nan 8.360 nan 0.000 0.408 306 D N 4.918 125.285 120.400 -0.054 0.000 2.440 306 D HA 0.277 4.916 4.640 -0.000 0.000 0.252 306 D C -2.068 174.269 176.300 0.062 0.000 1.180 306 D CA -2.337 51.674 54.000 0.018 0.000 0.894 306 D CB 1.755 42.606 40.800 0.085 0.000 1.111 306 D HN 0.073 nan 8.370 nan 0.000 0.544 307 P HA 0.072 nan 4.420 nan 0.000 0.220 307 P C 1.059 178.401 177.300 0.070 0.000 1.148 307 P CA 0.675 63.811 63.100 0.060 0.000 0.803 307 P CB 0.393 32.129 31.700 0.060 0.000 0.782 308 G N -1.334 107.522 108.800 0.093 0.000 3.434 308 G HA2 0.404 4.363 3.960 -0.000 0.000 0.258 308 G HA3 0.404 4.363 3.960 -0.000 0.000 0.258 308 G C 0.488 175.441 174.900 0.088 0.000 1.128 308 G CA 0.116 45.267 45.100 0.084 0.000 0.792 308 G HN 0.365 nan 8.290 nan 0.000 0.539 309 A N -0.038 122.841 122.820 0.099 0.000 2.366 309 A HA 0.436 4.756 4.320 -0.000 0.000 0.250 309 A C 1.938 179.565 177.584 0.070 0.000 1.099 309 A CA 0.340 52.438 52.037 0.102 0.000 0.794 309 A CB 0.462 19.529 19.000 0.111 0.000 1.056 309 A HN 0.825 nan 8.150 nan 0.000 0.499 310 V N -1.886 118.069 119.914 0.068 0.000 2.626 310 V HA 0.102 4.222 4.120 -0.000 0.000 0.252 310 V C 0.310 176.425 176.094 0.036 0.000 1.067 310 V CA 1.763 64.092 62.300 0.049 0.000 1.081 310 V CB -1.562 30.290 31.823 0.049 0.000 0.686 310 V HN 0.951 nan 8.190 nan 0.000 0.468 311 D N -2.856 117.566 120.400 0.038 0.000 2.643 311 D HA 0.655 5.295 4.640 -0.000 0.000 0.283 311 D C 0.730 177.044 176.300 0.025 0.000 1.242 311 D CA -0.084 53.931 54.000 0.026 0.000 0.863 311 D CB 1.149 41.961 40.800 0.020 0.000 1.382 311 D HN 0.116 nan 8.370 nan 0.000 0.444 312 A N 0.321 123.151 122.820 0.016 0.000 1.883 312 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 312 A C 2.146 179.736 177.584 0.011 0.000 1.186 312 A CA 2.941 54.986 52.037 0.012 0.000 0.624 312 A CB -1.402 17.602 19.000 0.007 0.000 0.822 312 A HN 0.806 nan 8.150 nan 0.000 0.444 313 A N -0.295 122.531 122.820 0.009 0.000 1.902 313 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 313 A C 2.471 180.063 177.584 0.014 0.000 1.181 313 A CA 2.166 54.206 52.037 0.005 0.000 0.623 313 A CB -0.978 18.023 19.000 0.002 0.000 0.818 313 A HN 1.151 nan 8.150 nan 0.000 0.443 314 A N -0.513 122.325 122.820 0.030 0.000 2.066 314 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 314 A C 1.977 179.588 177.584 0.045 0.000 1.157 314 A CA 1.485 53.553 52.037 0.051 0.000 0.670 314 A CB -0.354 18.692 19.000 0.077 0.000 0.804 314 A HN 0.548 nan 8.150 nan 0.000 0.453 315 K N -0.719 119.701 120.400 0.033 0.000 2.362 315 K HA -0.036 4.284 4.320 -0.000 0.000 0.200 315 K C 0.065 176.665 176.600 0.001 0.000 1.046 315 K CA 0.988 57.290 56.287 0.024 0.000 0.952 315 K CB -0.116 32.398 32.500 0.024 0.000 0.753 315 K HN 0.567 nan 8.250 nan 0.000 0.466 316 I N -0.877 119.690 120.570 -0.006 0.000 3.877 316 I HA 0.242 4.412 4.170 -0.000 0.000 0.332 316 I C 0.757 176.856 176.117 -0.029 0.000 1.525 316 I CA -0.153 61.134 61.300 -0.021 0.000 1.146 316 I CB 0.879 38.868 38.000 -0.018 0.000 1.137 316 I HN 0.112 nan 8.210 nan 0.000 0.424 317 G N 0.780 109.566 108.800 -0.023 0.000 2.148 317 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.254 317 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.254 317 G C 0.476 175.376 174.900 -0.001 0.000 0.981 317 G CA 0.364 45.456 45.100 -0.014 0.000 0.670 317 G HN 0.510 nan 8.290 nan 0.000 0.528 318 S N 0.082 115.779 115.700 -0.006 0.000 2.430 318 S HA 0.700 5.170 4.470 -0.000 0.000 0.289 318 S C 0.020 174.620 174.600 -0.001 0.000 1.143 318 S CA -0.654 57.534 58.200 -0.019 0.000 1.067 318 S CB 0.467 63.651 63.200 -0.027 0.000 0.964 318 S HN 0.392 nan 8.310 nan 0.000 0.485 319 L N 3.866 125.083 121.223 -0.011 0.000 2.330 319 L HA 0.527 4.867 4.340 -0.000 0.000 0.271 319 L C 0.491 177.355 176.870 -0.010 0.000 1.013 319 L CA -0.224 54.621 54.840 0.008 0.000 0.816 319 L CB 1.613 43.679 42.059 0.011 0.000 1.287 319 L HN 0.667 nan 8.230 nan 0.000 0.435 320 S N 3.233 118.938 115.700 0.009 0.000 2.681 320 S HA 0.501 4.970 4.470 -0.000 0.000 0.313 320 S C -0.193 174.418 174.600 0.019 0.000 1.137 320 S CA -0.430 57.774 58.200 0.007 0.000 1.045 320 S CB -0.913 62.294 63.200 0.013 0.000 1.208 320 S HN 0.372 nan 8.310 nan 0.000 0.523 321 I N 4.329 124.907 120.570 0.013 0.000 2.353 321 I HA 0.381 4.550 4.170 -0.000 0.000 0.293 321 I C 0.970 177.141 176.117 0.090 0.000 0.992 321 I CA -0.596 60.729 61.300 0.043 0.000 1.268 321 I CB 1.171 39.175 38.000 0.007 0.000 1.387 321 I HN 0.400 nan 8.210 nan 0.000 0.478 322 R N 5.055 125.620 120.500 0.108 0.000 4.164 322 R HA 0.069 4.408 4.340 -0.000 0.000 0.195 322 R C 0.898 177.301 176.300 0.172 0.000 1.712 322 R CA -0.120 56.050 56.100 0.117 0.000 1.457 322 R CB -0.159 30.194 30.300 0.089 0.000 1.387 322 R HN 0.638 nan 8.270 nan 0.000 0.785 323 F N 0.896 120.861 119.950 0.025 0.000 2.216 323 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 323 F C 1.950 177.827 175.800 0.129 0.000 1.085 323 F CA 1.885 59.912 58.000 0.046 0.000 1.326 323 F CB -0.027 38.954 39.000 -0.032 0.000 1.027 323 F HN 0.429 nan 8.300 nan 0.000 0.497 324 G N 0.242 109.114 108.800 0.119 0.000 2.448 324 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 324 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 324 G C 1.583 176.513 174.900 0.050 0.000 1.127 324 G CA 0.962 46.093 45.100 0.051 0.000 0.766 324 G HN 0.417 nan 8.290 nan 0.000 0.552 325 L N 1.411 122.662 121.223 0.047 0.000 2.027 325 L HA 0.214 4.554 4.340 -0.000 0.000 0.206 325 L C 2.793 179.659 176.870 -0.006 0.000 1.074 325 L CA 2.323 57.184 54.840 0.035 0.000 0.745 325 L CB -1.048 41.047 42.059 0.060 0.000 0.898 325 L HN 0.137 nan 8.230 nan 0.000 0.433 326 G N -1.598 107.229 108.800 0.045 0.000 2.422 326 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 326 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 326 G C 1.435 176.244 174.900 -0.153 0.000 1.146 326 G CA 0.692 45.837 45.100 0.076 0.000 0.769 326 G HN 0.594 nan 8.290 nan 0.000 0.547 327 W N 1.464 122.530 121.300 -0.390 0.000 2.355 327 W HA 0.053 4.713 4.660 -0.000 0.000 0.309 327 W C 2.800 179.185 176.519 -0.223 0.000 1.206 327 W CA 1.961 59.097 57.345 -0.348 0.000 1.284 327 W CB 0.023 29.249 29.460 -0.390 0.000 1.145 327 W HN 0.226 nan 8.180 nan 0.000 0.502 328 A N -0.072 122.863 122.820 0.191 0.000 2.070 328 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 328 A C 1.719 179.227 177.584 -0.125 0.000 1.159 328 A CA 1.645 53.753 52.037 0.117 0.000 0.656 328 A CB -0.516 18.532 19.000 0.080 0.000 0.800 328 A HN 0.402 nan 8.150 nan 0.000 0.453 329 K N -0.394 119.825 120.400 -0.303 0.000 2.372 329 K HA 0.231 4.551 4.320 -0.000 0.000 0.200 329 K C 0.045 176.329 176.600 -0.526 0.000 1.022 329 K CA 0.434 56.441 56.287 -0.466 0.000 1.125 329 K CB 0.310 32.372 32.500 -0.730 0.000 0.855 329 K HN 0.241 nan 8.250 nan 0.000 0.524 330 S N 1.913 117.321 115.700 -0.487 0.000 3.706 330 S HA -0.131 4.339 4.470 -0.000 0.000 0.363 330 S C -0.328 174.129 174.600 -0.238 0.000 0.999 330 S CA 0.397 58.345 58.200 -0.420 0.000 1.143 330 S CB -1.339 61.670 63.200 -0.317 0.000 0.902 330 S HN 0.409 nan 8.310 nan 0.000 0.476 331 H N 1.599 120.525 119.070 -0.241 0.000 2.551 331 H HA 0.551 5.107 4.556 -0.000 0.000 0.358 331 H C 0.762 175.915 175.328 -0.293 0.000 1.151 331 H CA -0.079 55.786 56.048 -0.305 0.000 1.374 331 H CB 1.114 30.603 29.762 -0.455 0.000 1.473 331 H HN 0.541 nan 8.280 nan 0.000 0.574 332 S N 1.700 117.282 115.700 -0.197 0.000 2.578 332 S HA 0.675 5.144 4.470 -0.000 0.000 0.301 332 S C -0.866 173.454 174.600 -0.467 0.000 1.091 332 S CA -0.808 57.296 58.200 -0.159 0.000 1.032 332 S CB 1.043 64.258 63.200 0.024 0.000 1.064 332 S HN 0.306 nan 8.310 nan 0.000 0.508 333 F N 1.201 120.974 119.950 -0.295 0.000 2.493 333 F HA 0.435 4.962 4.527 -0.000 0.000 0.329 333 F C 0.436 175.964 175.800 -0.453 0.000 1.126 333 F CA -0.602 57.264 58.000 -0.224 0.000 0.937 333 F CB 1.674 40.646 39.000 -0.046 0.000 1.146 333 F HN 0.595 nan 8.300 nan 0.000 0.442 334 H N 1.563 120.721 119.070 0.147 0.000 2.589 334 H HA 0.521 5.077 4.556 -0.000 0.000 0.335 334 H C -0.190 175.206 175.328 0.114 0.000 1.019 334 H CA -0.467 55.636 56.048 0.092 0.000 1.213 334 H CB 2.130 31.892 29.762 -0.000 0.000 1.472 334 H HN 0.709 nan 8.280 nan 0.000 0.508 335 T N 0.215 114.890 114.554 0.202 0.000 2.864 335 T HA 0.756 5.106 4.350 -0.000 0.000 0.289 335 T C 0.374 175.214 174.700 0.234 0.000 1.082 335 T CA -0.270 61.955 62.100 0.208 0.000 1.009 335 T CB 2.636 71.596 68.868 0.153 0.000 1.234 335 T HN 0.910 nan 8.240 nan 0.000 0.526 336 G N 0.335 109.277 108.800 0.236 0.000 2.541 336 G HA2 0.126 4.086 3.960 -0.000 0.000 0.686 336 G HA3 0.126 4.086 3.960 -0.000 0.000 0.686 336 G C -1.129 173.916 174.900 0.241 0.000 1.286 336 G CA -0.960 44.265 45.100 0.208 0.000 0.894 336 G HN 0.871 nan 8.290 nan 0.000 0.575 337 Q N 0.282 120.191 119.800 0.183 0.000 2.330 337 Q HA 0.278 4.618 4.340 -0.000 0.000 0.279 337 Q C 0.870 176.959 176.000 0.147 0.000 1.024 337 Q CA 0.557 56.495 55.803 0.226 0.000 0.900 337 Q CB 0.371 29.205 28.738 0.160 0.000 1.221 337 Q HN 0.643 nan 8.270 nan 0.000 0.396 338 T N 5.212 119.898 114.554 0.220 0.000 2.916 338 T HA 0.142 4.492 4.350 -0.000 0.000 0.303 338 T C -2.087 172.486 174.700 -0.212 0.000 1.025 338 T CA -0.810 61.249 62.100 -0.070 0.000 1.142 338 T CB 0.296 69.282 68.868 0.197 0.000 0.947 338 T HN 0.359 nan 8.240 nan 0.000 0.544 339 P HA 0.211 nan 4.420 nan 0.000 0.247 339 P C 0.961 178.119 177.300 -0.237 0.000 1.756 339 P CA -0.205 62.739 63.100 -0.261 0.000 1.117 339 P CB 0.145 31.705 31.700 -0.234 0.000 1.869 340 V N 3.374 123.166 119.914 -0.204 0.000 2.324 340 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 340 V C 2.509 178.535 176.094 -0.114 0.000 1.060 340 V CA 2.091 64.352 62.300 -0.066 0.000 1.042 340 V CB -0.976 30.804 31.823 -0.071 0.000 0.650 340 V HN 0.372 nan 8.190 nan 0.000 0.450 341 M N -0.651 118.821 119.600 -0.214 0.000 2.346 341 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 341 M C 2.201 178.331 176.300 -0.284 0.000 1.064 341 M CA 1.579 56.728 55.300 -0.252 0.000 1.083 341 M CB -0.449 31.939 32.600 -0.352 0.000 1.399 341 M HN 0.258 nan 8.290 nan 0.000 0.435 342 K N 0.012 120.165 120.400 -0.411 0.000 2.148 342 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 342 K C 0.761 177.072 176.600 -0.481 0.000 1.050 342 K CA 1.388 57.334 56.287 -0.568 0.000 0.942 342 K CB 0.208 32.135 32.500 -0.956 0.000 0.724 342 K HN 0.416 nan 8.250 nan 0.000 0.446 343 Y N -0.677 119.588 120.300 -0.057 0.000 2.432 343 Y HA 0.071 4.620 4.550 -0.000 0.000 0.252 343 Y C 1.583 177.390 175.900 -0.155 0.000 1.097 343 Y CA -0.329 57.707 58.100 -0.107 0.000 1.250 343 Y CB 0.143 38.552 38.460 -0.084 0.000 1.245 343 Y HN 0.135 nan 8.280 nan 0.000 0.522 344 N N 1.602 120.315 118.700 0.022 0.000 2.223 344 N HA -0.190 4.550 4.740 -0.000 0.000 0.185 344 N C 1.675 177.164 175.510 -0.036 0.000 1.016 344 N CA 1.295 54.338 53.050 -0.010 0.000 0.863 344 N CB -0.435 38.043 38.487 -0.015 0.000 0.983 344 N HN 0.281 nan 8.380 nan 0.000 0.429 345 R N 0.336 120.807 120.500 -0.048 0.000 2.066 345 R HA 0.091 4.431 4.340 -0.000 0.000 0.232 345 R C 2.009 178.291 176.300 -0.030 0.000 1.131 345 R CA 1.314 57.390 56.100 -0.039 0.000 0.955 345 R CB -0.378 29.893 30.300 -0.048 0.000 0.851 345 R HN 0.330 nan 8.270 nan 0.000 0.432 346 A N 0.978 123.772 122.820 -0.043 0.000 1.930 346 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 346 A C 2.175 179.719 177.584 -0.068 0.000 1.175 346 A CA 0.984 52.992 52.037 -0.048 0.000 0.627 346 A CB -0.405 18.562 19.000 -0.055 0.000 0.815 346 A HN 0.322 nan 8.150 nan 0.000 0.443 347 L N -1.145 120.012 121.223 -0.110 0.000 2.141 347 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 347 L C 2.741 179.591 176.870 -0.034 0.000 1.094 347 L CA 1.383 56.156 54.840 -0.112 0.000 0.763 347 L CB -0.400 41.562 42.059 -0.162 0.000 0.908 347 L HN 0.577 nan 8.230 nan 0.000 0.437 348 M N -0.694 118.895 119.600 -0.018 0.000 2.086 348 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 348 M C 2.363 178.691 176.300 0.047 0.000 1.067 348 M CA 1.681 56.984 55.300 0.004 0.000 1.116 348 M CB -0.042 32.557 32.600 -0.002 0.000 1.348 348 M HN 0.211 nan 8.290 nan 0.000 0.407 349 Q N 0.242 120.084 119.800 0.071 0.000 2.124 349 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 349 Q C 2.175 178.303 176.000 0.214 0.000 0.977 349 Q CA 1.874 57.783 55.803 0.177 0.000 0.850 349 Q CB -0.707 28.107 28.738 0.126 0.000 0.901 349 Q HN 0.721 nan 8.270 nan 0.000 0.429 350 A N 0.711 123.590 122.820 0.098 0.000 1.933 350 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 350 A C 2.177 179.826 177.584 0.109 0.000 1.175 350 A CA 1.019 53.112 52.037 0.094 0.000 0.628 350 A CB -0.588 18.431 19.000 0.032 0.000 0.814 350 A HN 0.301 nan 8.150 nan 0.000 0.444 351 I N -0.665 119.945 120.570 0.068 0.000 2.202 351 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 351 I C 2.459 178.597 176.117 0.036 0.000 1.091 351 I CA 1.120 62.443 61.300 0.039 0.000 1.368 351 I CB -0.275 37.730 38.000 0.007 0.000 1.058 351 I HN 0.254 nan 8.210 nan 0.000 0.410 352 M N -1.116 118.507 119.600 0.039 0.000 2.296 352 M HA -0.179 4.300 4.480 -0.000 0.000 0.265 352 M C 1.404 177.611 176.300 -0.155 0.000 1.064 352 M CA 1.523 56.781 55.300 -0.070 0.000 1.109 352 M CB -1.127 31.411 32.600 -0.104 0.000 1.396 352 M HN 0.331 nan 8.290 nan 0.000 0.430 353 W N 0.812 122.101 121.300 -0.019 0.000 3.325 353 W HA 0.127 4.787 4.660 -0.000 0.000 0.370 353 W C -0.046 176.465 176.519 -0.012 0.000 1.169 353 W CA -0.380 56.957 57.345 -0.014 0.000 1.874 353 W CB -0.121 29.332 29.460 -0.012 0.000 1.076 353 W HN 0.315 nan 8.180 nan 0.000 0.684 354 D N 0.095 120.571 120.400 0.126 0.000 2.772 354 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 354 D C 1.235 177.588 176.300 0.090 0.000 1.143 354 D CA 0.597 54.642 54.000 0.076 0.000 0.700 354 D CB -0.688 40.140 40.800 0.046 0.000 1.076 354 D HN 0.275 nan 8.370 nan 0.000 0.430 355 R N -0.070 120.493 120.500 0.105 0.000 2.280 355 R HA 0.322 4.661 4.340 -0.000 0.000 0.195 355 R C 1.079 177.416 176.300 0.061 0.000 0.935 355 R CA 0.054 56.203 56.100 0.081 0.000 1.033 355 R CB 1.012 31.361 30.300 0.082 0.000 0.964 355 R HN 0.462 nan 8.270 nan 0.000 0.489 356 I N -0.004 120.600 120.570 0.056 0.000 2.802 356 I HA 0.277 4.447 4.170 -0.000 0.000 0.298 356 I C -1.221 174.919 176.117 0.039 0.000 1.176 356 I CA -0.614 60.717 61.300 0.053 0.000 1.025 356 I CB 2.515 40.552 38.000 0.061 0.000 1.243 356 I HN -0.211 nan 8.210 nan 0.000 0.424 357 N N 6.177 124.900 118.700 0.037 0.000 2.914 357 N HA 0.190 4.930 4.740 -0.000 0.000 0.304 357 N C 0.616 176.149 175.510 0.037 0.000 1.727 357 N CA -0.119 52.946 53.050 0.024 0.000 0.986 357 N CB 0.581 39.074 38.487 0.010 0.000 1.297 357 N HN 0.692 nan 8.380 nan 0.000 0.490 358 I N 1.514 122.107 120.570 0.039 0.000 2.226 358 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 358 I C 2.008 178.150 176.117 0.041 0.000 1.100 358 I CA 1.317 62.647 61.300 0.050 0.000 1.374 358 I CB 0.019 38.044 38.000 0.042 0.000 1.057 358 I HN 0.350 nan 8.210 nan 0.000 0.413 359 A N -0.354 122.477 122.820 0.018 0.000 1.933 359 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 359 A C 2.380 179.980 177.584 0.027 0.000 1.175 359 A CA 1.951 53.992 52.037 0.007 0.000 0.628 359 A CB -0.830 18.162 19.000 -0.012 0.000 0.814 359 A HN 0.616 nan 8.150 nan 0.000 0.444 360 E N -0.229 119.992 120.200 0.036 0.000 2.047 360 E HA -0.126 4.223 4.350 -0.000 0.000 0.191 360 E C 1.848 178.518 176.600 0.117 0.000 0.987 360 E CA 1.417 57.851 56.400 0.056 0.000 0.799 360 E CB -0.127 29.588 29.700 0.024 0.000 0.752 360 E HN 0.296 nan 8.360 nan 0.000 0.449 361 V N 1.161 121.141 119.914 0.111 0.000 2.343 361 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 361 V C 2.464 178.736 176.094 0.297 0.000 1.051 361 V CA 1.727 64.135 62.300 0.181 0.000 1.036 361 V CB -0.086 31.853 31.823 0.193 0.000 0.654 361 V HN 0.490 nan 8.190 nan 0.000 0.451 362 V N -1.588 118.428 119.914 0.170 0.000 3.623 362 V HA 0.497 4.617 4.120 -0.000 0.000 0.271 362 V C 1.348 177.428 176.094 -0.023 0.000 1.248 362 V CA 0.600 62.959 62.300 0.097 0.000 1.156 362 V CB -0.631 31.212 31.823 0.034 0.000 0.870 362 V HN 0.793 nan 8.190 nan 0.000 0.453 363 G N 0.522 109.325 108.800 0.004 0.000 2.248 363 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.263 363 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.263 363 G C -0.061 174.729 174.900 -0.182 0.000 1.082 363 G CA 0.076 45.085 45.100 -0.150 0.000 0.863 363 G HN 0.795 nan 8.290 nan 0.000 0.495 364 V N 0.179 120.026 119.914 -0.112 0.000 2.694 364 V HA 0.318 4.438 4.120 -0.000 0.000 0.306 364 V C 0.712 176.723 176.094 -0.140 0.000 1.054 364 V CA 1.440 63.662 62.300 -0.130 0.000 1.161 364 V CB 1.611 33.398 31.823 -0.060 0.000 0.916 364 V HN 0.781 nan 8.190 nan 0.000 0.490 365 Q N 4.254 123.942 119.800 -0.187 0.000 2.275 365 Q HA 0.502 4.842 4.340 -0.000 0.000 0.266 365 Q C -1.578 174.415 176.000 -0.013 0.000 1.002 365 Q CA -0.607 55.119 55.803 -0.128 0.000 0.761 365 Q CB 2.020 30.618 28.738 -0.233 0.000 1.255 365 Q HN 0.540 nan 8.270 nan 0.000 0.446 366 V N 6.237 126.176 119.914 0.042 0.000 2.461 366 V HA 0.411 4.531 4.120 -0.000 0.000 0.275 366 V C 0.362 176.482 176.094 0.043 0.000 1.047 366 V CA -0.209 62.131 62.300 0.066 0.000 0.955 366 V CB 0.314 32.194 31.823 0.094 0.000 0.988 366 V HN 0.761 nan 8.190 nan 0.000 0.471 367 I N 1.853 122.448 120.570 0.041 0.000 3.002 367 I HA 0.844 5.013 4.170 -0.000 0.000 0.310 367 I C 0.300 176.388 176.117 -0.048 0.000 1.087 367 I CA -0.690 60.620 61.300 0.018 0.000 1.017 367 I CB 2.387 40.423 38.000 0.061 0.000 1.226 367 I HN 0.568 nan 8.210 nan 0.000 0.443 368 S N 2.274 117.937 115.700 -0.061 0.000 2.655 368 S HA 0.262 4.732 4.470 -0.000 0.000 0.265 368 S C 0.728 175.281 174.600 -0.077 0.000 1.240 368 S CA -0.597 57.551 58.200 -0.086 0.000 0.986 368 S CB 1.380 64.534 63.200 -0.077 0.000 0.985 368 S HN 0.809 nan 8.310 nan 0.000 0.562 369 L N 0.491 121.658 121.223 -0.093 0.000 2.156 369 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 369 L C 1.680 178.517 176.870 -0.055 0.000 1.095 369 L CA 1.798 56.591 54.840 -0.079 0.000 0.770 369 L CB -1.071 40.923 42.059 -0.108 0.000 0.914 369 L HN 0.728 nan 8.230 nan 0.000 0.439 370 D N -0.332 120.035 120.400 -0.056 0.000 2.263 370 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 370 D C 0.829 177.105 176.300 -0.040 0.000 0.971 370 D CA 1.153 55.127 54.000 -0.042 0.000 0.867 370 D CB -0.004 40.773 40.800 -0.039 0.000 0.929 370 D HN 0.452 nan 8.370 nan 0.000 0.492 371 D N -0.007 120.363 120.400 -0.049 0.000 2.339 371 D HA 0.140 4.780 4.640 -0.000 0.000 0.217 371 D C 1.811 178.060 176.300 -0.086 0.000 1.050 371 D CA -0.010 53.954 54.000 -0.061 0.000 0.856 371 D CB 0.225 40.991 40.800 -0.056 0.000 0.922 371 D HN 0.045 nan 8.370 nan 0.000 0.518 372 A N 1.590 124.380 122.820 -0.050 0.000 1.877 372 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 372 A C -0.228 177.400 177.584 0.073 0.000 1.186 372 A CA 1.090 53.120 52.037 -0.012 0.000 0.620 372 A CB -1.290 17.742 19.000 0.054 0.000 0.822 372 A HN 0.162 nan 8.150 nan 0.000 0.443 373 P HA -0.201 nan 4.420 nan 0.000 0.216 373 P C 1.470 178.779 177.300 0.015 0.000 1.150 373 P CA 1.804 64.927 63.100 0.040 0.000 0.837 373 P CB -0.144 31.544 31.700 -0.020 0.000 0.786 374 R N -0.654 119.813 120.500 -0.054 0.000 2.115 374 R HA 0.047 4.387 4.340 -0.000 0.000 0.226 374 R C 2.343 178.507 176.300 -0.226 0.000 1.100 374 R CA 1.821 57.866 56.100 -0.091 0.000 0.980 374 R CB -1.974 28.281 30.300 -0.075 0.000 0.875 374 R HN 0.066 nan 8.270 nan 0.000 0.445 375 G N 0.161 108.708 108.800 -0.421 0.000 2.418 375 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 375 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 375 G C 0.911 175.387 174.900 -0.706 0.000 1.158 375 G CA 0.767 45.193 45.100 -1.122 0.000 0.771 375 G HN 0.338 nan 8.290 nan 0.000 0.545 376 Y N 1.212 121.322 120.300 -0.317 0.000 2.128 376 Y HA -0.096 4.453 4.550 -0.000 0.000 0.284 376 Y C 3.064 178.957 175.900 -0.012 0.000 1.154 376 Y CA 1.314 59.365 58.100 -0.081 0.000 1.149 376 Y CB -0.488 37.947 38.460 -0.042 0.000 0.976 376 Y HN 0.217 nan 8.280 nan 0.000 0.505 377 G N -0.475 108.383 108.800 0.097 0.000 2.421 377 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 377 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 377 G C 1.435 176.370 174.900 0.058 0.000 1.171 377 G CA 1.082 46.221 45.100 0.064 0.000 0.775 377 G HN 0.429 nan 8.290 nan 0.000 0.543 378 E N -0.364 119.857 120.200 0.034 0.000 2.072 378 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 378 E C 2.158 178.905 176.600 0.245 0.000 0.985 378 E CA 0.659 57.135 56.400 0.126 0.000 0.801 378 E CB -0.249 29.569 29.700 0.196 0.000 0.750 378 E HN 0.396 nan 8.360 nan 0.000 0.452 379 F N 2.781 122.812 119.950 0.134 0.000 2.095 379 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 379 F C 2.027 177.851 175.800 0.041 0.000 1.104 379 F CA 1.628 59.719 58.000 0.151 0.000 1.232 379 F CB -0.226 38.849 39.000 0.126 0.000 0.987 379 F HN -0.043 nan 8.300 nan 0.000 0.475 380 D N 0.055 120.475 120.400 0.034 0.000 2.149 380 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 380 D C 2.074 178.323 176.300 -0.086 0.000 0.990 380 D CA 1.239 55.195 54.000 -0.073 0.000 0.839 380 D CB -0.072 40.743 40.800 0.025 0.000 0.948 380 D HN 0.368 nan 8.370 nan 0.000 0.460 381 A N -0.325 122.480 122.820 -0.024 0.000 2.168 381 A HA 0.225 4.545 4.320 -0.000 0.000 0.215 381 A C 1.747 179.303 177.584 -0.047 0.000 1.152 381 A CA 1.590 53.614 52.037 -0.023 0.000 0.716 381 A CB -0.200 18.808 19.000 0.013 0.000 0.794 381 A HN 0.438 nan 8.150 nan 0.000 0.465 382 G N -1.367 107.383 108.800 -0.084 0.000 2.154 382 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.186 382 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.186 382 G C 0.322 175.193 174.900 -0.048 0.000 1.000 382 G CA 0.218 45.254 45.100 -0.107 0.000 0.664 382 G HN 1.649 nan 8.290 nan 0.000 0.513 383 V N -1.143 118.786 119.914 0.025 0.000 2.872 383 V HA 0.572 4.691 4.120 -0.000 0.000 0.307 383 V C -1.145 174.947 176.094 -0.003 0.000 1.072 383 V CA -0.873 61.450 62.300 0.039 0.000 1.148 383 V CB 1.036 32.922 31.823 0.106 0.000 0.954 383 V HN 0.213 nan 8.190 nan 0.000 0.490 384 P HA 0.387 nan 4.420 nan 0.000 0.214 384 P C -0.564 176.554 177.300 -0.303 0.000 1.826 384 P CA -0.080 62.916 63.100 -0.173 0.000 0.977 384 P CB -0.039 31.549 31.700 -0.186 0.000 1.930 385 K N 0.968 121.238 120.400 -0.217 0.000 2.444 385 K HA 0.552 4.872 4.320 -0.000 0.000 0.252 385 K C -0.602 175.775 176.600 -0.371 0.000 0.993 385 K CA -1.045 55.000 56.287 -0.404 0.000 0.847 385 K CB 1.862 33.916 32.500 -0.744 0.000 1.340 385 K HN -0.208 nan 8.250 nan 0.000 0.446 386 K N 2.090 122.215 120.400 -0.459 0.000 2.449 386 K HA 0.317 4.637 4.320 -0.000 0.000 0.257 386 K C -1.608 174.698 176.600 -0.491 0.000 0.989 386 K CA -0.346 55.696 56.287 -0.408 0.000 0.916 386 K CB 0.173 32.544 32.500 -0.216 0.000 1.136 386 K HN 0.333 nan 8.250 nan 0.000 0.439 387 F N 3.421 123.155 119.950 -0.359 0.000 2.467 387 F HA 0.271 4.798 4.527 -0.000 0.000 0.362 387 F C 0.183 175.850 175.800 -0.221 0.000 1.090 387 F CA -0.316 57.522 58.000 -0.270 0.000 1.202 387 F CB 1.002 39.807 39.000 -0.325 0.000 1.113 387 F HN 0.078 nan 8.300 nan 0.000 0.541 388 V N 6.130 126.065 119.914 0.036 0.000 2.376 388 V HA 0.328 4.448 4.120 -0.000 0.000 0.287 388 V C 0.088 176.217 176.094 0.058 0.000 1.015 388 V CA -0.794 61.524 62.300 0.030 0.000 0.834 388 V CB 1.270 33.127 31.823 0.056 0.000 1.001 388 V HN 0.512 nan 8.190 nan 0.000 0.428 389 I N 3.926 124.508 120.570 0.020 0.000 2.474 389 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 389 I C 0.023 176.135 176.117 -0.007 0.000 1.048 389 I CA 0.093 61.386 61.300 -0.011 0.000 1.383 389 I CB 0.994 38.972 38.000 -0.038 0.000 1.412 389 I HN 0.549 nan 8.210 nan 0.000 0.531 390 D N 8.590 128.932 120.400 -0.097 0.000 2.477 390 D HA 0.281 4.921 4.640 -0.000 0.000 0.239 390 D C -1.865 174.327 176.300 -0.180 0.000 1.102 390 D CA -2.399 51.496 54.000 -0.175 0.000 0.901 390 D CB 1.445 41.892 40.800 -0.587 0.000 1.026 390 D HN 0.110 nan 8.370 nan 0.000 0.515 391 P HA -0.099 nan 4.420 nan 0.000 0.218 391 P C 0.642 177.684 177.300 -0.430 0.000 1.149 391 P CA 1.066 63.977 63.100 -0.315 0.000 0.817 391 P CB 0.219 31.672 31.700 -0.411 0.000 0.785 392 H N -1.796 117.209 119.070 -0.108 0.000 2.594 392 H HA 0.258 4.814 4.556 -0.000 0.000 0.279 392 H C 0.280 175.557 175.328 -0.085 0.000 1.042 392 H CA -0.179 55.818 56.048 -0.085 0.000 1.177 392 H CB 0.318 30.036 29.762 -0.074 0.000 1.524 392 H HN -0.062 nan 8.280 nan 0.000 0.537 393 K N 0.795 121.155 120.400 -0.067 0.000 3.244 393 K HA -0.163 4.157 4.320 -0.000 0.000 0.270 393 K C 0.781 177.332 176.600 -0.082 0.000 1.016 393 K CA 0.662 56.871 56.287 -0.130 0.000 0.754 393 K CB -1.725 30.723 32.500 -0.087 0.000 1.326 393 K HN 0.234 nan 8.250 nan 0.000 0.465 394 T N -0.765 113.750 114.554 -0.065 0.000 2.896 394 T HA -0.024 4.325 4.350 -0.000 0.000 0.263 394 T C 1.112 175.882 174.700 0.118 0.000 1.050 394 T CA 1.481 63.623 62.100 0.070 0.000 1.140 394 T CB -0.199 68.787 68.868 0.197 0.000 0.877 394 T HN 0.540 nan 8.240 nan 0.000 0.457 395 F N -0.241 119.714 119.950 0.008 0.000 2.856 395 F HA 0.476 5.003 4.527 -0.000 0.000 0.338 395 F C 1.115 176.915 175.800 -0.001 0.000 1.100 395 F CA -0.509 57.491 58.000 0.001 0.000 1.150 395 F CB 0.093 39.091 39.000 -0.004 0.000 1.101 395 F HN 0.025 nan 8.300 nan 0.000 0.548 396 S N 0.262 115.719 115.700 -0.406 0.000 2.651 396 S HA 0.739 5.209 4.470 -0.000 0.000 0.246 396 S C 0.646 175.167 174.600 -0.131 0.000 1.039 396 S CA -0.072 57.989 58.200 -0.232 0.000 1.013 396 S CB -0.434 62.542 63.200 -0.374 0.000 0.861 396 S HN 0.480 nan 8.310 nan 0.000 0.485 397 A N 0.000 122.768 122.820 -0.086 0.000 2.254 397 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 397 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 397 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486